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PUBCHEM-ZINC05581219

 MMsINC code: MMs03313409
Type: Neutral
Formula: C10H9F3N2O4
SMILES:   FC(F)(F)C(=O)NC(Cc1[nH+]cc([O-])cc1)C(O)=O
InChI:   InChI=1/C10H9F3N2O4/c11-10(12,13)9(19)15-7(8(17)18)3-5-1-2-6(16)4-14-5/h1-2,4,7,16H,3H2,(H,15,19)(H,17,18)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=76.9714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.186 g/mol  logS: -1.4402  SlogP: 0.73857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17245  Sterimol/B1: 2.56864  Sterimol/B2: 4.23786  Sterimol/B3: 4.2561
  Sterimol/B4: 5.4747  Sterimol/L: 12.0296 
 
 Surface and Volume Properties
  Accessible surface: 437.689  Positive charged surface: 181.816  Negative charged surface: 255.873  Volume: 211.625
  Hydrophobic surface: 139.195  Hydrophilic surface: 298.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  Chiral centers: 1
 
 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


MMs03313410
PUBCHEM-ZINC05581219