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PUBCHEM-ZINC00049894

 MMsINC code: MMs02630326
Type: Neutral
Formula: C12H13ClF3NO
SMILES:   Clc1ccc(cc1NC(=O)C(C)(C)C)C(F)(F)F
InChI:   InChI=1/C12H13ClF3NO/c1-11(2,3)10(18)17-9-6-7(12(14,15)16)4-5-8(9)13/h4-6H,1-3H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.689 g/mol  logS: -3.99048  SlogP: 4.6549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838692  Sterimol/B1: 2.75251  Sterimol/B2: 2.77166  Sterimol/B3: 4.04738
  Sterimol/B4: 7.02696  Sterimol/L: 12.2848 
 
 Surface and Volume Properties
  Accessible surface: 461.036  Positive charged surface: 191.671  Negative charged surface: 269.365  Volume: 232.25
  Hydrophobic surface: 285.96  Hydrophilic surface: 175.076
 
 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.