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PUBCHEM-ZINC00451034

 MMsINC code: MMs02686191
Type: Neutral
Formula: C12H8FNO3
SMILES:   Fc1ccc(cc1)-c1oc(cc1)\C=C\[N+](=O)[O-]
InChI:   InChI=1/C12H8FNO3/c13-10-3-1-9(2-4-10)12-6-5-11(17-12)7-8-14(15)16/h1-8H/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.198 g/mol  logS: -4.83345  SlogP: 3.3331  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.41955e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09872  Sterimol/B3: 3.08594
  Sterimol/B4: 5.85234  Sterimol/L: 14.6591 
 
 Surface and Volume Properties
  Accessible surface: 437.713  Positive charged surface: 188.291  Negative charged surface: 249.422  Volume: 204.375
  Hydrophobic surface: 343.411  Hydrophilic surface: 94.302
 
 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.