MMsINC Database Search


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MMsINC code: MMs02347948

Type: Neutral
Formula: C₁₀H₈O₂

SMILES:

O1C(C=CC1=O)c1ccccc1

InChI:

InChI=1/C10H8O2/c11-10-7-6-9(12-10)8-4-2-1-3-5-8/h1-7,9H/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5156 kcal/mol

Physical Properties
Molecular Weight: 160.172 g/mol	logS: -2.42127	SlogP: 1.9362	Reactive groups: 0

Topological Properties
Globularity: 0.101521	Sterimol/B1: 2.94856	Sterimol/B2: 3.2977	Sterimol/B3: 3.44504
Sterimol/B4: 4.30203	Sterimol/L: 10.8109

Surface and Volume Properties
Accessible surface: 343.651	Positive charged surface: 169.969	Negative charged surface: 173.683	Volume: 157
Hydrophobic surface: 259.984	Hydrophilic surface: 83.667

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.