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APOLLO-ZINC02384731

 MMsINC code: MMs00051981
Type: Neutral
Formula: C8H6FNO
SMILES:   Fc1cc(N=C=O)ccc1C
InChI:   InChI=1/C8H6FNO/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.14 g/mol  logS: -1.77064  SlogP: 2.10142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0179659  Sterimol/B1: 2.10305  Sterimol/B2: 2.51227  Sterimol/B3: 3.50176
  Sterimol/B4: 4.45467  Sterimol/L: 10.8968 
 
 Surface and Volume Properties
  Accessible surface: 325.531  Positive charged surface: 166.085  Negative charged surface: 159.446  Volume: 139
  Hydrophobic surface: 232.25  Hydrophilic surface: 93.281
 
 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.