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PUBCHEM-ZINC06521224

 MMsINC code: MMs03779631
Type: Neutral
Formula: C10H12F2N2O4
SMILES:   FC1(F)CC(OC1N1C=C(C)C(=O)NC1=O)CO
InChI:   InChI=1/C10H12F2N2O4/c1-5-3-14(9(17)13-7(5)16)8-10(11,12)2-6(4-15)18-8/h3,6,8,15H,2,4H2,1H3,(H,13,16,17)/t6-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.212 g/mol  logS: -1.19879  SlogP: 0.6045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093236  Sterimol/B1: 2.11001  Sterimol/B2: 3.10011  Sterimol/B3: 3.38218
  Sterimol/B4: 7.05681  Sterimol/L: 11.6193 
 
 Surface and Volume Properties
  Accessible surface: 425.854  Positive charged surface: 247.059  Negative charged surface: 178.795  Volume: 208.625
  Hydrophobic surface: 196.918  Hydrophilic surface: 228.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.