MMsINC Database Search


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MMsINC code: MMs02846317

Type: Neutral
Formula: C₉H₈O

SMILES:

O=Cc1ccc(cc1)C=C

InChI:

InChI=1/C9H8O/c1-2-8-3-5-9(7-10)6-4-8/h2-7H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2579 kcal/mol

Physical Properties
Molecular Weight: 132.162 g/mol	logS: -2.48768	SlogP: 2.1421	Reactive groups: 1

Topological Properties
Globularity: 9.6016e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10352	Sterimol/B3: 3.16783
Sterimol/B4: 4.40837	Sterimol/L: 11.2183

Surface and Volume Properties
Accessible surface: 324.526	Positive charged surface: 169.879	Negative charged surface: 154.648	Volume: 142.625
Hydrophobic surface: 224.731	Hydrophilic surface: 99.795

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.