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PUBCHEM-ZINC03124034

MMsINC code: MMs02997329

Type: Tautomer
Formula: C₁₀H₈O₂

SMILES:

O=C/1c2c(C\C\1=C\O)cccc2

InChI:

InChI=1/C10H8O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6,11H,5H2/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7158 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.172 g/mol	logS: -1.76435	SlogP: 1.86727	Reactive groups: 1

Topological Properties
Globularity: 0.0124715	Sterimol/B1: 2.3779	Sterimol/B2: 2.37821	Sterimol/B3: 3.35263
Sterimol/B4: 4.53444	Sterimol/L: 11.536

Surface and Volume Properties
Accessible surface: 347.049	Positive charged surface: 193.576	Negative charged surface: 153.474	Volume: 153.625
Hydrophobic surface: 260.782	Hydrophilic surface: 86.267

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02997326
PUBCHEM-ZINC03124034