MMsINC Database Search


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MMsINC code: MMs00012256

Type: Neutral
Formula: C₉H₁₀O

SMILES:

O=Cc1ccc(cc1)CC

InChI:

InChI=1/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5418 kcal/mol

Physical Properties
Molecular Weight: 134.178 g/mol	logS: -2.38013	SlogP: 2.06147	Reactive groups: 1

Topological Properties
Globularity: 0.0711982	Sterimol/B1: 2.04775	Sterimol/B2: 3.398	Sterimol/B3: 3.60355
Sterimol/B4: 3.6621	Sterimol/L: 11.3191

Surface and Volume Properties
Accessible surface: 335.644	Positive charged surface: 205.577	Negative charged surface: 130.068	Volume: 146.375
Hydrophobic surface: 250.713	Hydrophilic surface: 84.931

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.