MMsINC Database Search


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MMsINC code: MMs02329580

Type: Neutral
Formula: C₉H₁₂

SMILES:

c1cc(ccc1CC)C

InChI:

InChI=1/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2324 kcal/mol

Physical Properties
Molecular Weight: 120.195 g/mol	logS: -2.84794	SlogP: 2.55739	Reactive groups: 0

Topological Properties
Globularity: 0.076814	Sterimol/B1: 2.04764	Sterimol/B2: 3.40065	Sterimol/B3: 3.61602
Sterimol/B4: 3.61945	Sterimol/L: 10.9891

Surface and Volume Properties
Accessible surface: 330.88	Positive charged surface: 209.165	Negative charged surface: 121.715	Volume: 144
Hydrophobic surface: 308.116	Hydrophilic surface: 22.764

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.