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KEYORGANICS-ZINC01393814

 MMsINC code: MMs02101682
Type: Neutral
Formula: C16H12FNO2
SMILES:   Fc1ccc(OCc2onc(c2)-c2ccccc2)cc1
InChI:   InChI=1/C16H12FNO2/c17-13-6-8-14(9-7-13)19-11-15-10-16(18-20-15)12-4-2-1-3-5-12/h1-10H,11H2

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Potential Energy
Epot(MMFF94)=71.4448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.275 g/mol  logS: -4.69259  SlogP: 4.3261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490916  Sterimol/B1: 3.20863  Sterimol/B2: 3.40045  Sterimol/B3: 3.74252
  Sterimol/B4: 4.62241  Sterimol/L: 17.6203 
 
 Surface and Volume Properties
  Accessible surface: 515.912  Positive charged surface: 248.929  Negative charged surface: 266.984  Volume: 250
  Hydrophobic surface: 474.985  Hydrophilic surface: 40.927
 
 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.