MMsINC Database Search


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MMsINC code: MMs01289346

Type: Neutral
Formula: C₁₁H₁₂Cl₃NO₂

SMILES:

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

InChI:

InChI=1/C11H12Cl3NO2/c1-6(2)15-11(16)5-17-10-4-8(13)7(12)3-9(10)14/h3-4,6H,5H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6782 kcal/mol

Physical Properties
Molecular Weight: 296.581 g/mol	logS: -4.46512	SlogP: 3.5502	Reactive groups: 0

Topological Properties
Globularity: 0.0376957	Sterimol/B1: 2.22909	Sterimol/B2: 4.23655	Sterimol/B3: 4.28952
Sterimol/B4: 5.77299	Sterimol/L: 15.9075

Surface and Volume Properties
Accessible surface: 506.807	Positive charged surface: 221.557	Negative charged surface: 285.25	Volume: 245.125
Hydrophobic surface: 414.216	Hydrophilic surface: 92.591

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

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Ions/Tautomers related molecules: no related molecules available.