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ENAMINE-ZINC06046382

 MMsINC code: MMs01650289
Type: Neutral
Formula: C9H8F3NO
SMILES:   FC(F)(F)c1ccc(cc1)\C=[N+](/[O-])\C
InChI:   InChI=1/C9H8F3NO/c1-13(14)6-7-2-4-8(5-3-7)9(10,11)12/h2-6H,1H3/b13-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.163 g/mol  logS: -2.8756  SlogP: 2.5759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491063  Sterimol/B1: 2.26395  Sterimol/B2: 2.49647  Sterimol/B3: 3.20379
  Sterimol/B4: 5.21192  Sterimol/L: 11.7257 
 
 Surface and Volume Properties
  Accessible surface: 369.566  Positive charged surface: 125.994  Negative charged surface: 243.572  Volume: 165.25
  Hydrophobic surface: 220.281  Hydrophilic surface: 149.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.