MMsINC Database Search


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MMsINC code: MMs00014417

Type: Neutral
Formula: C₉H₁₀O

SMILES:

OCc1ccc(cc1)C=C

InChI:

InChI=1/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h2-6,10H,1,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8603 kcal/mol

Physical Properties
Molecular Weight: 134.178 g/mol	logS: -2.25259	SlogP: 2.0883	Reactive groups: 0

Topological Properties
Globularity: 0.027931	Sterimol/B1: 2.38725	Sterimol/B2: 2.74103	Sterimol/B3: 3.02508
Sterimol/B4: 4.48106	Sterimol/L: 11.868

Surface and Volume Properties
Accessible surface: 338.846	Positive charged surface: 194.664	Negative charged surface: 144.182	Volume: 147
Hydrophobic surface: 237.667	Hydrophilic surface: 101.179

Pharmacophoric Properties
Hydrogen bond donors: 1	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.