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CHEMDIV-ZINC05129922

MMsINC code: MMs00990501

Type: Tautomer
Formula: C₁₁H₈O₃

SMILES:

O=C1c2c(cccc2)C(=O)C1=C(O)C

InChI:

InChI=1/C11H8O3/c1-6(12)9-10(13)7-4-2-3-5-8(7)11(9)14/h2-5,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.09 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 188.182 g/mol	logS: -2.34039	SlogP: 1.8976	Reactive groups: 1

Topological Properties
Globularity: 0.00968027	Sterimol/B1: 2.37481	Sterimol/B2: 2.3753	Sterimol/B3: 3.22017
Sterimol/B4: 5.10567	Sterimol/L: 11.9726

Surface and Volume Properties
Accessible surface: 362.14	Positive charged surface: 188.141	Negative charged surface: 173.999	Volume: 172.125
Hydrophobic surface: 254.869	Hydrophilic surface: 107.271

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00990500
CHEMDIV-ZINC05129922