MMsINC Database Search


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

MMsINC code: MMs03874407

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccccc1C(=O)NC(C(O)c1ccccc1)C

InChI:

InChI=1/C16H16ClNO2/c1-11(15(19)12-7-3-2-4-8-12)18-16(20)13-9-5-6-10-14(13)17/h2-11,15,19H,1H3,(H,18,20)/t11-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3227 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.15787	SlogP: 3.2874	Reactive groups: 0

Topological Properties
Globularity: 0.188914	Sterimol/B1: 2.02985	Sterimol/B2: 3.41981	Sterimol/B3: 5.03018
Sterimol/B4: 8.77736	Sterimol/L: 12.431

Surface and Volume Properties
Accessible surface: 505.455	Positive charged surface: 259.225	Negative charged surface: 246.229	Volume: 273.125
Hydrophobic surface: 433.351	Hydrophilic surface: 72.104

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.