MMsINC Database Search


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

MMsINC code: MMs01450364

Type: Neutral
Formula: C₁₂H₁₄Cl₃NO₂

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(=O)NC(C)(C)C

InChI:

InChI=1/C12H14Cl3NO2/c1-12(2,3)16-11(17)6-18-10-5-8(14)7(13)4-9(10)15/h4-5H,6H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8529 kcal/mol

Physical Properties
Molecular Weight: 310.608 g/mol	logS: -4.79233	SlogP: 3.9403	Reactive groups: 0

Topological Properties
Globularity: 0.0490962	Sterimol/B1: 2.37572	Sterimol/B2: 4.33781	Sterimol/B3: 4.87351
Sterimol/B4: 5.75447	Sterimol/L: 15.9951

Surface and Volume Properties
Accessible surface: 515.733	Positive charged surface: 231.154	Negative charged surface: 284.579	Volume: 263.125
Hydrophobic surface: 427.232	Hydrophilic surface: 88.501

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.