MMsINC Database Search


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MMsINC code: MMs00527282

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O1CCN(CC1)c1cc(ccc1)C

InChI:

InChI=1/C11H15NO/c1-10-3-2-4-11(9-10)12-5-7-13-8-6-12/h2-4,9H,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.996 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.07769	SlogP: 1.83162	Reactive groups: 0

Topological Properties
Globularity: 0.0586249	Sterimol/B1: 2.52714	Sterimol/B2: 2.7264	Sterimol/B3: 3.31913
Sterimol/B4: 5.79562	Sterimol/L: 11.6505

Surface and Volume Properties
Accessible surface: 390.249	Positive charged surface: 285.602	Negative charged surface: 104.647	Volume: 188.5
Hydrophobic surface: 363.72	Hydrophilic surface: 26.529

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.