MMsINC Database Search


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MMsINC code: MMs01973883

Type: Neutral
Formula: C₁₂H₁₃ClF₃NO

SMILES:

Clc1ccc(NC(=O)C(C)(C)C)cc1C(F)(F)F

InChI:

InChI=1/C12H13ClF3NO/c1-11(2,3)10(18)17-7-4-5-9(13)8(6-7)12(14,15)16/h4-6H,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3101 kcal/mol

Physical Properties
Molecular Weight: 279.689 g/mol	logS: -3.99048	SlogP: 4.6549	Reactive groups: 0

Topological Properties
Globularity: 0.0784881	Sterimol/B1: 2.52925	Sterimol/B2: 3.60647	Sterimol/B3: 4.14675
Sterimol/B4: 5.00807	Sterimol/L: 13.4863

Surface and Volume Properties
Accessible surface: 458.287	Positive charged surface: 200.225	Negative charged surface: 258.062	Volume: 233.375
Hydrophobic surface: 286.358	Hydrophilic surface: 171.929

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.