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MMsINC code: MMs02430665

Type: Neutral
Formula: C₂₀H₁₂O₅

SMILES:

O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C20H12O5/c21-13-5-7-15-17(9-13)25-18-10-14(22)6-8-16(18)19(15)11-1-3-12(4-2-11)20(23)24/h1-10,21H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0368 kcal/mol

Physical Properties
Molecular Weight: 332.311 g/mol	logS: -5.3356	SlogP: 3.12479	Reactive groups: 1

Topological Properties
Globularity: 0.0642705	Sterimol/B1: 2.38226	Sterimol/B2: 4.49428	Sterimol/B3: 6.38985
Sterimol/B4: 6.41742	Sterimol/L: 14.3012

Surface and Volume Properties
Accessible surface: 535.358	Positive charged surface: 286.742	Negative charged surface: 244.036	Volume: 293.375
Hydrophobic surface: 340.368	Hydrophilic surface: 194.99

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02430666
NCID-ZINC05030632