MMsINC Database Search


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MMsINC code: MMs00583658

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(C(C(=O)NC1CCCCCC1)C)c1ccccc1

InChI:

InChI=1/C16H23NO2/c1-13(19-15-11-7-4-8-12-15)16(18)17-14-9-5-2-3-6-10-14/h4,7-8,11-14H,2-3,5-6,9-10H2,1H3,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1273 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -3.9214	SlogP: 3.2929	Reactive groups: 0

Topological Properties
Globularity: 0.073085	Sterimol/B1: 2.0862	Sterimol/B2: 3.07776	Sterimol/B3: 4.57263
Sterimol/B4: 5.54033	Sterimol/L: 16.5903

Surface and Volume Properties
Accessible surface: 522.92	Positive charged surface: 351.325	Negative charged surface: 171.595	Volume: 275
Hydrophobic surface: 461.456	Hydrophilic surface: 61.464

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.