MMsINC Database Search


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

MMsINC code: MMs01357946

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₃

SMILES:

Clc1cc(cnc1Cl)C(OCC(=O)c1ccc(cc1)CC)=O

InChI:

InChI=1/C16H13Cl2NO3/c1-2-10-3-5-11(6-4-10)14(20)9-22-16(21)12-7-13(17)15(18)19-8-12/h3-8H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7542 kcal/mol

Physical Properties
Molecular Weight: 338.19 g/mol	logS: -5.3767	SlogP: 3.99047	Reactive groups: 0

Topological Properties
Globularity: 0.0139027	Sterimol/B1: 2.04787	Sterimol/B2: 3.33857	Sterimol/B3: 3.52018
Sterimol/B4: 4.53194	Sterimol/L: 19.715

Surface and Volume Properties
Accessible surface: 581.492	Positive charged surface: 277.949	Negative charged surface: 303.542	Volume: 294.875
Hydrophobic surface: 459.918	Hydrophilic surface: 121.574

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.