MMsINC Database Search


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MMsINC code: MMs02227910

Type: Neutral
Formula: C₁₀H₁₄

SMILES:

c1ccccc1CC(C)C

InChI:

InChI=1/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7382 kcal/mol

Physical Properties
Molecular Weight: 134.222 g/mol	logS: -3.40446	SlogP: 2.88507	Reactive groups: 0

Topological Properties
Globularity: 0.112159	Sterimol/B1: 3.08859	Sterimol/B2: 3.14904	Sterimol/B3: 3.28115
Sterimol/B4: 4.11469	Sterimol/L: 11.0796

Surface and Volume Properties
Accessible surface: 342.675	Positive charged surface: 220.342	Negative charged surface: 122.333	Volume: 163
Hydrophobic surface: 304.532	Hydrophilic surface: 38.143

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.