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NCID-ZINC01556226

 MMsINC code: MMs02219741
Type: Neutral
Formula: C10H11NO3
SMILES:   O(C\C=C\C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H11NO3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h2-7H,8H2,1H3/b3-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -3.05212  SlogP: 2.5497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197229  Sterimol/B1: 2.18091  Sterimol/B2: 2.94936  Sterimol/B3: 3.72966
  Sterimol/B4: 3.92282  Sterimol/L: 14.8847 
 
 Surface and Volume Properties
  Accessible surface: 415.996  Positive charged surface: 211.863  Negative charged surface: 204.132  Volume: 185.375
  Hydrophobic surface: 292.161  Hydrophilic surface: 123.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.