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CHEMDIV-ZINC06749132

 MMsINC code: MMs01011675
Type: Tautomer
Formula: C17H12FNO2
SMILES:   Fc1ccc(cc1)C\N=C\1/C(C(=O)C/1=O)c1ccccc1
InChI:   InChI=1/C17H12FNO2/c18-13-8-6-11(7-9-13)10-19-15-14(16(20)17(15)21)12-4-2-1-3-5-12/h1-9,14H,10H2/b19-15+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.286 g/mol  logS: -4.59501  SlogP: 2.9687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115961  Sterimol/B1: 3.09057  Sterimol/B2: 3.62774  Sterimol/B3: 4.09193
  Sterimol/B4: 6.38718  Sterimol/L: 15.1196 
 
 Surface and Volume Properties
  Accessible surface: 502.554  Positive charged surface: 217.863  Negative charged surface: 278.799  Volume: 263
  Hydrophobic surface: 381.867  Hydrophilic surface: 120.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01011674
CHEMDIV-ZINC06749132