MMsINC Database Search


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MMsINC code: MMs02391830

Type: Neutral
Formula: C₂₃H₁₆O₇

SMILES:

O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)c1ccc(cc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C23H16O7/c1-28-22(26)12-3-6-15(18(9-12)23(27)29-2)21-16-7-4-13(24)10-19(16)30-20-11-14(25)5-8-17(20)21/h3-11,24H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.534 kcal/mol

Physical Properties
Molecular Weight: 404.374 g/mol	logS: -6.12966	SlogP: 2.99979	Reactive groups: 1

Topological Properties
Globularity: 0.226225	Sterimol/B1: 3.3446	Sterimol/B2: 5.39228	Sterimol/B3: 6.52945
Sterimol/B4: 6.95988	Sterimol/L: 15.4061

Surface and Volume Properties
Accessible surface: 632.132	Positive charged surface: 415.049	Negative charged surface: 215.62	Volume: 359.625
Hydrophobic surface: 476.331	Hydrophilic surface: 155.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.