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PUBCHEM-ZINC02135380

 MMsINC code: MMs02874791
Type: Neutral
Formula: C14H10FNO2
SMILES:   Fc1cc(ccc1)-c1cc(ccc1)CON=C=O
InChI:   InChI=1/C14H10FNO2/c15-14-6-2-5-13(8-14)12-4-1-3-11(7-12)9-18-16-10-17/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.237 g/mol  logS: -4.11337  SlogP: 3.5265  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0446806  Sterimol/B1: 2.54287  Sterimol/B2: 3.0727  Sterimol/B3: 3.68376
  Sterimol/B4: 7.47312  Sterimol/L: 14.5571 
 
 Surface and Volume Properties
  Accessible surface: 470.844  Positive charged surface: 224.988  Negative charged surface: 234.784  Volume: 227.125
  Hydrophobic surface: 344.161  Hydrophilic surface: 126.683
 
 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.