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IBS-ZINC00518905

MMsINC code: MMs01744167

Type: Tautomer
Formula: C₁₀H₆O₄

SMILES:

OC1=CC(=O)c2c(C1=O)c(O)ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8195 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: 0.012187	Sterimol/B1: 2.097	Sterimol/B2: 2.39893	Sterimol/B3: 3.59557
Sterimol/B4: 5.24418	Sterimol/L: 10.5979

Surface and Volume Properties
Accessible surface: 349.738	Positive charged surface: 180.602	Negative charged surface: 169.136	Volume: 160
Hydrophobic surface: 179.536	Hydrophilic surface: 170.202

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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Parent related molecule:

MMs01744166
IBS-ZINC00518905