MMsINC Database Search


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MMsINC code: MMs02684448

Type: Neutral
Formula: C₁₃H₁₅ClF₃NO

SMILES:

Clc1ccc(cc1NC(=O)CC(C)(C)C)C(F)(F)F

InChI:

InChI=1/C13H15ClF3NO/c1-12(2,3)7-11(19)18-10-6-8(13(15,16)17)4-5-9(10)14/h4-6H,7H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3507 kcal/mol

Physical Properties
Molecular Weight: 293.716 g/mol	logS: -5.1326	SlogP: 5.045	Reactive groups: 0

Topological Properties
Globularity: 0.0729908	Sterimol/B1: 2.55654	Sterimol/B2: 2.93424	Sterimol/B3: 4.28782
Sterimol/B4: 7.12992	Sterimol/L: 13.4349

Surface and Volume Properties
Accessible surface: 489.53	Positive charged surface: 219.628	Negative charged surface: 269.902	Volume: 250.875
Hydrophobic surface: 310.799	Hydrophilic surface: 178.731

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.