MMsINC Database Search


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MMsINC code: MMs00117329

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

o1cccc1CNC(=O)CC1CCCCC1

InChI:

InChI=1/C13H19NO2/c15-13(9-11-5-2-1-3-6-11)14-10-12-7-4-8-16-12/h4,7-8,11H,1-3,5-6,9-10H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7842 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -3.96577	SlogP: 3.1326	Reactive groups: 0

Topological Properties
Globularity: 0.0527854	Sterimol/B1: 3.1992	Sterimol/B2: 3.32252	Sterimol/B3: 3.34128
Sterimol/B4: 4.434	Sterimol/L: 15.679

Surface and Volume Properties
Accessible surface: 470.509	Positive charged surface: 322.42	Negative charged surface: 148.089	Volume: 229.375
Hydrophobic surface: 411.576	Hydrophilic surface: 58.933

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.