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OAKWOOD-ZINC02537848

 MMsINC code: MMs02545494
Type: Neutral
Formula: C12H9F3N2O2
SMILES:   FC(F)(F)c1nn(cc1)Cc1cc(ccc1)C(O)=O
InChI:   InChI=1/C12H9F3N2O2/c13-12(14,15)10-4-5-17(16-10)7-8-2-1-3-9(6-8)11(18)19/h1-6H,7H2,(H,18,19)

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Potential Energy
Epot(MMFF94)=69.9619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.21 g/mol  logS: -2.6617  SlogP: 3.2263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18529  Sterimol/B1: 2.54904  Sterimol/B2: 3.57392  Sterimol/B3: 4.55129
  Sterimol/B4: 6.13237  Sterimol/L: 13.1751 
 
 Surface and Volume Properties
  Accessible surface: 463.066  Positive charged surface: 206.683  Negative charged surface: 256.383  Volume: 217.75
  Hydrophobic surface: 221.365  Hydrophilic surface: 241.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02545495
OAKWOOD-ZINC02537848