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PUBCHEM-ZINC04975373

 MMsINC code: MMs03186891
Type: Neutral
Formula: C9H11FN2O4
SMILES:   FC1CC(OC1CO)N1C=CC(=O)NC1=O
InChI:   InChI=1/C9H11FN2O4/c10-5-3-8(16-6(5)4-13)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4H2,(H,11,14,15)/t5-,6-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.195 g/mol  logS: -0.80219  SlogP: -0.0828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138878  Sterimol/B1: 2.28848  Sterimol/B2: 3.70594  Sterimol/B3: 4.00867
  Sterimol/B4: 4.15967  Sterimol/L: 12.2121 
 
 Surface and Volume Properties
  Accessible surface: 394.826  Positive charged surface: 245.457  Negative charged surface: 149.368  Volume: 187
  Hydrophobic surface: 196.007  Hydrophilic surface: 198.819
 
 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.