MMsINC Database Search


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MMsINC code: MMs02627417

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(CC)c1ccccc1C(=O)NC1CCCCCC1

InChI:

InChI=1/C16H23NO2/c1-2-19-15-12-8-7-11-14(15)16(18)17-13-9-5-3-4-6-10-13/h7-8,11-13H,2-6,9-10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1247 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -3.89496	SlogP: 3.5379	Reactive groups: 0

Topological Properties
Globularity: 0.0608931	Sterimol/B1: 1.99238	Sterimol/B2: 3.13058	Sterimol/B3: 3.98753
Sterimol/B4: 8.84002	Sterimol/L: 14.0383

Surface and Volume Properties
Accessible surface: 521.105	Positive charged surface: 374.249	Negative charged surface: 146.857	Volume: 273.5
Hydrophobic surface: 470.862	Hydrophilic surface: 50.243

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