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NCID-ZINC06041367

 MMsINC code: MMs02519581
Type: Neutral
Formula: C11H13F3N2O4
SMILES:   FC(F)(F)C1CC(OC1N1C=C(C)C(=O)NC1=O)CO
InChI:   InChI=1/C11H13F3N2O4/c1-5-3-16(10(19)15-8(5)18)9-7(11(12,13)14)2-6(4-17)20-9/h3,6-7,9,17H,2,4H2,1H3,(H,15,18,19)/t6-,7-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.229 g/mol  logS: -1.65477  SlogP: 1.1477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21112  Sterimol/B1: 2.27054  Sterimol/B2: 3.23777  Sterimol/B3: 4.1558
  Sterimol/B4: 6.83363  Sterimol/L: 11.5174 
 
 Surface and Volume Properties
  Accessible surface: 436.275  Positive charged surface: 251.408  Negative charged surface: 184.867  Volume: 227.375
  Hydrophobic surface: 196.325  Hydrophilic surface: 239.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.