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PUBCHEM-ZINC06072502

 MMsINC code: MMs03525341
Type: Neutral
Formula: C5H5FN2O4
SMILES:   FC1C(NC(=O)NC1=O)C(O)=O
InChI:   InChI=1/C5H5FN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h1-2H,(H,10,11)(H2,7,8,9,12)/t1-,2+/m0/s1

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Potential Energy
Epot(MMFF94)=-8.85779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.103 g/mol  logS: -0.46001  SlogP: -0.963  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.371202  Sterimol/B1: 2.7486  Sterimol/B2: 3.01796  Sterimol/B3: 4.02856
  Sterimol/B4: 4.62779  Sterimol/L: 8.8446 
 
 Surface and Volume Properties
  Accessible surface: 304.213  Positive charged surface: 151.816  Negative charged surface: 152.397  Volume: 124.75
  Hydrophobic surface: 32.7367  Hydrophilic surface: 271.4763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03525342
PUBCHEM-ZINC06072502