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NCID-ZINC01685737

 MMsINC code: MMs02318877
Type: Neutral
Formula: C9H9NO3
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])C=C
InChI:   InChI=1/C9H9NO3/c1-3-7-4-5-9(13-2)8(6-7)10(11)12/h3-6H,1H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.175 g/mol  logS: -3.32218  SlogP: 2.2464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112947  Sterimol/B1: 2.27922  Sterimol/B2: 2.37384  Sterimol/B3: 2.37625
  Sterimol/B4: 6.70354  Sterimol/L: 12.0452 
 
 Surface and Volume Properties
  Accessible surface: 370.462  Positive charged surface: 194.45  Negative charged surface: 176.012  Volume: 166.75
  Hydrophobic surface: 250.938  Hydrophilic surface: 119.524
 
 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.