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ASINEX-ZINC05000789

 MMsINC code: MMs00429913
Type: Neutral
Formula: C13H10FNO2
SMILES:   Fc1ccc(cc1)C=1OC(=O)/C(/N=1)=C\C=C\C
InChI:   InChI=1/C13H10FNO2/c1-2-3-4-11-13(16)17-12(15-11)9-5-7-10(14)8-6-9/h2-8H,1H3/b3-2+,11-4+

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Potential Energy
Epot(MMFF94)=54.0268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.226 g/mol  logS: -4.72417  SlogP: 2.5891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00355733  Sterimol/B1: 2.37512  Sterimol/B2: 2.37536  Sterimol/B3: 3.90203
  Sterimol/B4: 3.95571  Sterimol/L: 16.3728 
 
 Surface and Volume Properties
  Accessible surface: 454.579  Positive charged surface: 234.519  Negative charged surface: 220.06  Volume: 214.375
  Hydrophobic surface: 359.152  Hydrophilic surface: 95.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.