MMsINC Database Search


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MMsINC code: MMs02213743

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

OC(=O)CC(NCc1ccccc1)C1CCCCC1

InChI:

InChI=1/C16H23NO2/c18-16(19)11-15(14-9-5-2-6-10-14)17-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,17H,2,5-6,9-12H2,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2802 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -3.17751	SlogP: 3.4662	Reactive groups: 0

Topological Properties
Globularity: 0.0930176	Sterimol/B1: 2.68299	Sterimol/B2: 3.68409	Sterimol/B3: 4.09599
Sterimol/B4: 6.63058	Sterimol/L: 14.5381

Surface and Volume Properties
Accessible surface: 506.005	Positive charged surface: 342.236	Negative charged surface: 163.769	Volume: 272
Hydrophobic surface: 420.412	Hydrophilic surface: 85.593

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.