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OTAVA-ZINC00070062

 MMsINC code: MMs02553717
Type: Neutral
Formula: C13H10FNO3
SMILES:   Fc1cc(N\C=C\2/C(=O)C=C(OC/2=O)C)ccc1
InChI:   InChI=1/C13H10FNO3/c1-8-5-12(16)11(13(17)18-8)7-15-10-4-2-3-9(14)6-10/h2-7,15H,1H3/b11-7-

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Potential Energy
Epot(MMFF94)=67.8643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.225 g/mol  logS: -3.54578  SlogP: 2.1512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0122606  Sterimol/B1: 2.17054  Sterimol/B2: 3.2199  Sterimol/B3: 3.30993
  Sterimol/B4: 4.88062  Sterimol/L: 14.9708 
 
 Surface and Volume Properties
  Accessible surface: 447.723  Positive charged surface: 207.52  Negative charged surface: 240.203  Volume: 216.25
  Hydrophobic surface: 342.37  Hydrophilic surface: 105.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.