MMsINC Database Search


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

MMsINC code: MMs00185827

Type: Neutral
Formula: C₁₂H₁₂Cl₅NO₂

SMILES:

Clc1cc(Cl)ccc1OC(NC(=O)C(C)C)C(Cl)(Cl)Cl

InChI:

InChI=1/C12H12Cl5NO2/c1-6(2)10(19)18-11(12(15,16)17)20-9-4-3-7(13)5-8(9)14/h3-6,11H,1-2H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9063 kcal/mol

Physical Properties
Molecular Weight: 379.498 g/mol	logS: -5.7758	SlogP: 5.2606	Reactive groups: 0

Topological Properties
Globularity: 0.12318	Sterimol/B1: 3.92932	Sterimol/B2: 4.71594	Sterimol/B3: 5.00912
Sterimol/B4: 5.06913	Sterimol/L: 14.8549

Surface and Volume Properties
Accessible surface: 547.828	Positive charged surface: 180.776	Negative charged surface: 367.052	Volume: 294.375
Hydrophobic surface: 339.037	Hydrophilic surface: 208.791

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.