Mrv0541 02241220592D          

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M  END
> <DATABASE_ID>
M2MDB001620

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC1=CC=CC(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)C2=CC=CC(O)=C2O)NC(=O)C2=CC=CC(O)=C2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1

> <INCHI_KEY>
SERBHKJMVBATSJ-BZSNNMDCSA-N

> <FORMULA>
C30H27N3O15

> <MOLECULAR_WEIGHT>
669.5465

> <EXACT_MASS>
669.144217209

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
61.87430576597656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,7S,11S)-7,11-bis(2,3-dihydroxybenzamido)-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxybenzamide

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
2.2642207240000003

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.299561351870874

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.822545158892101

> <JCHEM_PKA_STRONGEST_BASIC>
-6.328992171650428

> <JCHEM_POLAR_SURFACE_AREA>
287.58

> <JCHEM_REFRACTIVITY>
157.87469999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enterobactin

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21212

> <GENERIC_NAME>
Enterochelin

$$$$