MMsINC Database Search


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MMsINC code: MMs00113837

Type: Neutral
Formula: C₁₀H₈O₂

SMILES:

O1c2c(cccc2)C(=CC1=O)C

InChI:

InChI=1/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1112 kcal/mol

Physical Properties
Molecular Weight: 160.172 g/mol	logS: -3.1014	SlogP: 2.0089	Reactive groups: 0

Topological Properties
Globularity: 0.017194	Sterimol/B1: 2.19379	Sterimol/B2: 2.37327	Sterimol/B3: 2.37683
Sterimol/B4: 6.50762	Sterimol/L: 10.0601

Surface and Volume Properties
Accessible surface: 336.001	Positive charged surface: 175.275	Negative charged surface: 160.726	Volume: 156.75
Hydrophobic surface: 270.081	Hydrophilic surface: 65.92

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.