MMsINC Database Search


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MMsINC code: MMs03269814

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(CC1CC1C(=O)NCCC(C)C)c1ccccc1

InChI:

InChI=1/C16H23NO2/c1-12(2)8-9-17-16(18)15-10-13(15)11-19-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,17,18)/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1264 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -3.35067	SlogP: 2.8638	Reactive groups: 0

Topological Properties
Globularity: 0.0449203	Sterimol/B1: 1.969	Sterimol/B2: 3.87119	Sterimol/B3: 3.91443
Sterimol/B4: 5.85788	Sterimol/L: 19.5371

Surface and Volume Properties
Accessible surface: 573.044	Positive charged surface: 383.059	Negative charged surface: 189.985	Volume: 282.875
Hydrophobic surface: 455.934	Hydrophilic surface: 117.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.