MMsINC Database Search


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

MMsINC code: MMs01322866

Type: Neutral
Formula: C₁₆H₁₉Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1CC(OCC(=O)NC1CCCCC1)=O

InChI:

InChI=1/C16H19Cl2NO3/c17-12-7-6-11(14(18)9-12)8-16(21)22-10-15(20)19-13-4-2-1-3-5-13/h6-7,9,13H,1-5,8,10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4819 kcal/mol

Physical Properties
Molecular Weight: 344.238 g/mol	logS: -4.94037	SlogP: 3.52797	Reactive groups: 1

Topological Properties
Globularity: 0.0325627	Sterimol/B1: 2.64742	Sterimol/B2: 2.82748	Sterimol/B3: 4.35074
Sterimol/B4: 5.28624	Sterimol/L: 19.8913

Surface and Volume Properties
Accessible surface: 603.315	Positive charged surface: 347.373	Negative charged surface: 255.942	Volume: 306.375
Hydrophobic surface: 524.792	Hydrophilic surface: 78.523

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.