MMsINC Database Search


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MMsINC code: MMs02846316

Type: Neutral
Formula: C₉H₈O

SMILES:

O=Cc1cc(ccc1)C=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3231 kcal/mol

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

Topological Properties
Globularity: 1.53306e-06	Sterimol/B1: 2.09758	Sterimol/B2: 2.10191	Sterimol/B3: 3.33942
Sterimol/B4: 4.64969	Sterimol/L: 11.3404

Surface and Volume Properties
Accessible surface: 320.833	Positive charged surface: 168.068	Negative charged surface: 152.765	Volume: 142.625
Hydrophobic surface: 222.31	Hydrophilic surface: 98.523

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.