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PUBCHEM-ZINC06117505

 MMsINC code: MMs03546529
Type: Neutral
Formula: C12H7FN2O4
SMILES:   FC1=CN(C2OC(=O)c3c2cccc3)C(=O)NC1=O
InChI:   InChI=1/C12H7FN2O4/c13-8-5-15(12(18)14-9(8)16)10-6-3-1-2-4-7(6)11(17)19-10/h1-5,10H,(H,14,16,18)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.196 g/mol  logS: -2.8755  SlogP: 1.4227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193846  Sterimol/B1: 2.5082  Sterimol/B2: 3.71752  Sterimol/B3: 4.31648
  Sterimol/B4: 6.72727  Sterimol/L: 12.2454 
 
 Surface and Volume Properties
  Accessible surface: 422.005  Positive charged surface: 185.999  Negative charged surface: 236.006  Volume: 209
  Hydrophobic surface: 235.443  Hydrophilic surface: 186.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.