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NCID-ZINC01673261

 MMsINC code: MMs02309210
Type: Neutral
Formula: C13H8FNO2
SMILES:   Fc1c2Cc3cc([N+](=O)[O-])ccc3-c2ccc1
InChI:   InChI=1/C13H8FNO2/c14-13-3-1-2-11-10-5-4-9(15(16)17)6-8(10)7-12(11)13/h1-6H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.21 g/mol  logS: -5.0539  SlogP: 3.30507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0074647  Sterimol/B1: 2.37733  Sterimol/B2: 2.38077  Sterimol/B3: 2.87998
  Sterimol/B4: 5.12637  Sterimol/L: 13.5165 
 
 Surface and Volume Properties
  Accessible surface: 406.426  Positive charged surface: 170.127  Negative charged surface: 224.497  Volume: 199.875
  Hydrophobic surface: 324.697  Hydrophilic surface: 81.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.