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ENAMINE-ZINC03884624

 MMsINC code: MMs01526702
Type: Neutral
Formula: C11H6F2NO3-
SMILES:   FC(F)Oc1ccc(cc1)\C=C(/C#N)\C(=O)[O-]
InChI:   InChI=1/C11H7F2NO3/c12-11(13)17-9-3-1-7(2-4-9)5-8(6-14)10(15)16/h1-5,11H,(H,15,16)/p-1/b8-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.169 g/mol  logS: -2.64176  SlogP: 1.36478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519447  Sterimol/B1: 2.32609  Sterimol/B2: 3.58721  Sterimol/B3: 4.12003
  Sterimol/B4: 4.64582  Sterimol/L: 14.0204 
 
 Surface and Volume Properties
  Accessible surface: 416.765  Positive charged surface: 170.406  Negative charged surface: 246.359  Volume: 195.625
  Hydrophobic surface: 179.345  Hydrophilic surface: 237.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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


MMs01526703
ENAMINE-ZINC03884624