MMsINC Database Search


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

MMsINC code: MMs00729138

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)NCc1ccccc1

InChI:

InChI=1/C17H17Cl2NO2/c18-14-8-9-16(15(19)11-14)22-10-4-7-17(21)20-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1239 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -4.928	SlogP: 4.7352	Reactive groups: 0

Topological Properties
Globularity: 0.030581	Sterimol/B1: 3.1074	Sterimol/B2: 3.61705	Sterimol/B3: 3.62035
Sterimol/B4: 6.00309	Sterimol/L: 20.4025

Surface and Volume Properties
Accessible surface: 618.448	Positive charged surface: 315.375	Negative charged surface: 303.073	Volume: 312
Hydrophobic surface: 565.592	Hydrophilic surface: 52.856

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.