MMsINC Database Search


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

MMsINC code: MMs01472910

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccc(cc1OCC(=O)NCc1ccccc1)C

InChI:

InChI=1/C16H16ClNO2/c1-12-7-8-14(17)15(9-12)20-11-16(19)18-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9926 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.58394	SlogP: 3.61002	Reactive groups: 0

Topological Properties
Globularity: 0.0419031	Sterimol/B1: 1.969	Sterimol/B2: 3.61789	Sterimol/B3: 3.61839
Sterimol/B4: 8.01834	Sterimol/L: 16.7031

Surface and Volume Properties
Accessible surface: 559.588	Positive charged surface: 302.712	Negative charged surface: 256.875	Volume: 277
Hydrophobic surface: 500.976	Hydrophilic surface: 58.612

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.