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KEYORGANICS-ZINC01407012

 MMsINC code: MMs02109681
Type: Neutral
Formula: C14H8FNO2
SMILES:   Fc1ccc(cc1)-c1onc2c1cc(cc2)C=O
InChI:   InChI=1/C14H8FNO2/c15-11-4-2-10(3-5-11)14-12-7-9(8-17)1-6-13(12)16-18-14/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.221 g/mol  logS: -4.57418  SlogP: 3.4464  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0428903  Sterimol/B1: 2.18669  Sterimol/B2: 3.50682  Sterimol/B3: 3.6221
  Sterimol/B4: 5.5824  Sterimol/L: 13.1147 
 
 Surface and Volume Properties
  Accessible surface: 429.737  Positive charged surface: 202.029  Negative charged surface: 222.959  Volume: 213
  Hydrophobic surface: 328.365  Hydrophilic surface: 101.372
 
 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.