MMsINC Database Search


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MMsINC code: MMs02252194

Type: Neutral
Formula: C₉H₁₂

SMILES:

c1cccc(C)c1CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.759 kcal/mol

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

Topological Properties
Globularity: 0.123257	Sterimol/B1: 2.08108	Sterimol/B2: 3.34193	Sterimol/B3: 3.39558
Sterimol/B4: 4.96171	Sterimol/L: 10.0231

Surface and Volume Properties
Accessible surface: 321.629	Positive charged surface: 198.274	Negative charged surface: 123.355	Volume: 144.375
Hydrophobic surface: 299.722	Hydrophilic surface: 21.907

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.