MMsINC Database Search


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MMsINC code: MMs02162649

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

OCc1ccc(N2CCCC2)cc1

InChI:

InChI=1/C11H15NO/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h3-6,13H,1-2,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3221 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.63569	SlogP: 2.0455	Reactive groups: 0

Topological Properties
Globularity: 0.052076	Sterimol/B1: 2.44037	Sterimol/B2: 2.63504	Sterimol/B3: 3.31053
Sterimol/B4: 4.8111	Sterimol/L: 12.7792

Surface and Volume Properties
Accessible surface: 395.329	Positive charged surface: 288.377	Negative charged surface: 106.952	Volume: 187.125
Hydrophobic surface: 315.012	Hydrophilic surface: 80.317

Pharmacophoric Properties
Hydrogen bond donors: 1	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.