MMsINC Database Search


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MMsINC code: MMs00448857

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

OC1CC(CCC1)c1ccccc1

InChI:

InChI=1/C12H16O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-3,5-6,11-13H,4,7-9H2/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4881 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -2.3613	SlogP: 2.7051	Reactive groups: 0

Topological Properties
Globularity: 0.161033	Sterimol/B1: 3.43031	Sterimol/B2: 3.4843	Sterimol/B3: 3.76827
Sterimol/B4: 3.84096	Sterimol/L: 12.0717

Surface and Volume Properties
Accessible surface: 390.563	Positive charged surface: 266.552	Negative charged surface: 124.011	Volume: 192.125
Hydrophobic surface: 348.378	Hydrophilic surface: 42.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.