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MMsINC code: MMs00725717

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(CCCCN1CCCCC1)c1cc(ccc1)C=O

InChI:

InChI=1/C16H23NO2/c18-14-15-7-6-8-16(13-15)19-12-5-4-11-17-9-2-1-3-10-17/h6-8,13-14H,1-5,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5722 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -2.49695	SlogP: 3.144	Reactive groups: 1

Topological Properties
Globularity: 0.0244538	Sterimol/B1: 2.53403	Sterimol/B2: 2.80253	Sterimol/B3: 3.61748
Sterimol/B4: 5.27516	Sterimol/L: 18.7472

Surface and Volume Properties
Accessible surface: 545.586	Positive charged surface: 406.217	Negative charged surface: 139.369	Volume: 278.5
Hydrophobic surface: 475.978	Hydrophilic surface: 69.608

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00725718
CHEMBRIDGE-ZINC02845651