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IBS-ZINC00517603

MMsINC code: MMs01743824

Type: Neutral
Formula: C₁₀H₆O₄

SMILES:

OC1=CC(=O)c2c(cccc2O)C1=O

InChI:

InChI=1/C10H6O4/c11-6-3-1-2-5-9(6)7(12)4-8(13)10(5)14/h1-4,11,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8378 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 190.154 g/mol	logS: -1.96149	SlogP: 1.2131	Reactive groups: 1

Topological Properties
Globularity: 0.0125121	Sterimol/B1: 2.11351	Sterimol/B2: 2.31598	Sterimol/B3: 2.84013
Sterimol/B4: 5.97689	Sterimol/L: 10.7497

Surface and Volume Properties
Accessible surface: 347.159	Positive charged surface: 180.915	Negative charged surface: 166.244	Volume: 160.375
Hydrophobic surface: 182.846	Hydrophilic surface: 164.313

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

MMs01743825
IBS-ZINC00517603