MMsINC Database Search


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

MMsINC code: MMs00732741

Type: Neutral
Formula: C₁₆H₁₄Cl₃NO₂

SMILES:

Clc1c2cc(ccc2nc(C)c1CC=C(Cl)Cl)C(OCC)=O

InChI:

InChI=1/C16H14Cl3NO2/c1-3-22-16(21)10-4-6-13-12(8-10)15(19)11(9(2)20-13)5-7-14(17)18/h4,6-8H,3,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5256 kcal/mol

Physical Properties
Molecular Weight: 358.652 g/mol	logS: -5.92296	SlogP: 5.34369	Reactive groups: 0

Topological Properties
Globularity: 0.0303194	Sterimol/B1: 3.17437	Sterimol/B2: 4.25227	Sterimol/B3: 4.25248
Sterimol/B4: 4.88436	Sterimol/L: 18.1362

Surface and Volume Properties
Accessible surface: 570.716	Positive charged surface: 260.311	Negative charged surface: 304.869	Volume: 306
Hydrophobic surface: 479.317	Hydrophilic surface: 91.399

Pharmacophoric Properties
Hydrogen bond donors: 0	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.