MMsINC Database Search


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MMsINC code: MMs00286616

Type: Neutral
Formula: C₁₃H₁₃Cl₄F₃N₂O

SMILES:

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

InChI:

InChI=1/C13H13Cl4F3N2O/c1-6(2)10(23)22-11(12(15,16)17)21-9-5-7(13(18,19)20)3-4-8(9)14/h3-6,11,21H,1-2H3,(H,22,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7525 kcal/mol

Physical Properties
Molecular Weight: 412.066 g/mol	logS: -5.84414	SlogP: 5.9706	Reactive groups: 0

Topological Properties
Globularity: 0.151281	Sterimol/B1: 2.53428	Sterimol/B2: 3.73817	Sterimol/B3: 5.02522
Sterimol/B4: 8.43627	Sterimol/L: 12.9779

Surface and Volume Properties
Accessible surface: 564.081	Positive charged surface: 172.542	Negative charged surface: 391.539	Volume: 308.5
Hydrophobic surface: 258.278	Hydrophilic surface: 305.803

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.