MMsINC Database Search


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MMsINC code: MMs00713354

Type: Neutral
Formula: C₁₃H₁₃Cl₄F₃N₂O

SMILES:

Clc1ccc(cc1NC(NC(=O)CCC)C(Cl)(Cl)Cl)C(F)(F)F

InChI:

InChI=1/C13H13Cl4F3N2O/c1-2-3-10(23)22-11(12(15,16)17)21-9-6-7(13(18,19)20)4-5-8(9)14/h4-6,11,21H,2-3H2,1H3,(H,22,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6638 kcal/mol

Physical Properties
Molecular Weight: 412.066 g/mol	logS: -6.15759	SlogP: 6.1147	Reactive groups: 0

Topological Properties
Globularity: 0.15587	Sterimol/B1: 3.61962	Sterimol/B2: 3.90584	Sterimol/B3: 5.10919
Sterimol/B4: 8.01074	Sterimol/L: 13.3901

Surface and Volume Properties
Accessible surface: 576.234	Positive charged surface: 188.667	Negative charged surface: 387.567	Volume: 309.5
Hydrophobic surface: 275.914	Hydrophilic surface: 300.32

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.