MMsINC Database Search


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

MMsINC code: MMs02876075

Type: Neutral
Formula: C₁₁H₁₃Cl₃N₂O₂

SMILES:

ClC(Cl)(Cl)C(NCc1ccccc1)NC(OC)=O

InChI:

InChI=1/C11H13Cl3N2O2/c1-18-10(17)16-9(11(12,13)14)15-7-8-5-3-2-4-6-8/h2-6,9,15H,7H2,1H3,(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5533 kcal/mol

Physical Properties
Molecular Weight: 311.596 g/mol	logS: -3.66326	SlogP: 3.5148	Reactive groups: 0

Topological Properties
Globularity: 0.0719877	Sterimol/B1: 2.22563	Sterimol/B2: 2.96824	Sterimol/B3: 4.41696
Sterimol/B4: 8.03735	Sterimol/L: 13.8385

Surface and Volume Properties
Accessible surface: 514.434	Positive charged surface: 238.365	Negative charged surface: 276.069	Volume: 260.625
Hydrophobic surface: 299.854	Hydrophilic surface: 214.58

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.