MMsINC Database Search


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

MMsINC code: MMs01148787

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₂

SMILES:

Clc1ccccc1C(=O)c1cc(Cl)ccc1NC(=O)CCCC

InChI:

InChI=1/C18H17Cl2NO2/c1-2-3-8-17(22)21-16-10-9-12(19)11-14(16)18(23)13-6-4-5-7-15(13)20/h4-7,9-11H,2-3,8H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5927 kcal/mol

Physical Properties
Molecular Weight: 350.245 g/mol	logS: -6.36793	SlogP: 5.3531	Reactive groups: 0

Topological Properties
Globularity: 0.111735	Sterimol/B1: 3.903	Sterimol/B2: 4.90199	Sterimol/B3: 6.12396
Sterimol/B4: 6.48879	Sterimol/L: 14.8223

Surface and Volume Properties
Accessible surface: 586.794	Positive charged surface: 295.992	Negative charged surface: 290.802	Volume: 318.75
Hydrophobic surface: 516.032	Hydrophilic surface: 70.762

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.