MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00116133

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(NC(=O)c2ccc(OCC)cc2)c(cc1)C

InChI:

InChI=1/C16H16ClNO2/c1-3-20-14-8-5-12(6-9-14)16(19)18-15-10-13(17)7-4-11(15)2/h4-10H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9658 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.62722	SlogP: 4.29942	Reactive groups: 0

Topological Properties
Globularity: 0.0159784	Sterimol/B1: 2.68319	Sterimol/B2: 2.84059	Sterimol/B3: 3.88119
Sterimol/B4: 5.5494	Sterimol/L: 17.0983

Surface and Volume Properties
Accessible surface: 536.196	Positive charged surface: 286.33	Negative charged surface: 249.865	Volume: 275.25
Hydrophobic surface: 476.617	Hydrophilic surface: 59.579

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.