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CHEMBRIDGE-ZINC04953996

 MMsINC code: MMs00814466
Type: Neutral
Formula: C16H9F2NO2
SMILES:   Fc1cc(ccc1)C=1OC(=O)/C(/N=1)=C\c1ccc(F)cc1
InChI:   InChI=1/C16H9F2NO2/c17-12-6-4-10(5-7-12)8-14-16(20)21-15(19-14)11-2-1-3-13(18)9-11/h1-9H/b14-8-

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Potential Energy
Epot(MMFF94)=75.5507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.249 g/mol  logS: -5.64697  SlogP: 3.3093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000478382  Sterimol/B1: 2.11861  Sterimol/B2: 2.25903  Sterimol/B3: 4.76046
  Sterimol/B4: 5.91767  Sterimol/L: 14.8443 
 
 Surface and Volume Properties
  Accessible surface: 486.973  Positive charged surface: 214.789  Negative charged surface: 272.184  Volume: 248.375
  Hydrophobic surface: 407.78  Hydrophilic surface: 79.193
 
 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.