MMsINC Database Search


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MMsINC code: MMs00485743

Type: Neutral
Formula: C₁₅H₁₀ClF₄NO

SMILES:

Clc1ccc(NC(=O)Cc2ccc(F)cc2)cc1C(F)(F)F

InChI:

InChI=1/C15H10ClF4NO/c16-13-6-5-11(8-12(13)15(18,19)20)21-14(22)7-9-1-3-10(17)4-2-9/h1-6,8H,7H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1564 kcal/mol

Physical Properties
Molecular Weight: 331.696 g/mol	logS: -5.50216	SlogP: 4.99057	Reactive groups: 0

Topological Properties
Globularity: 0.0728184	Sterimol/B1: 2.88998	Sterimol/B2: 2.97256	Sterimol/B3: 4.58938
Sterimol/B4: 5.41628	Sterimol/L: 15.7696

Surface and Volume Properties
Accessible surface: 515.133	Positive charged surface: 210.383	Negative charged surface: 304.75	Volume: 264.125
Hydrophobic surface: 383.332	Hydrophilic surface: 131.801

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