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PUBCHEM-ZINC02164784

 MMsINC code: MMs02878500
Type: Neutral
Formula: C10H10N2O4
SMILES:   O(CC=C)C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C10H10N2O4/c1-2-6-16-10(13)11-8-4-3-5-9(7-8)12(14)15/h2-5,7H,1,6H2,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.2 g/mol  logS: -2.95025  SlogP: 2.3293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152017  Sterimol/B1: 2.27085  Sterimol/B2: 3.19356  Sterimol/B3: 4.27892
  Sterimol/B4: 4.39955  Sterimol/L: 15.8752 
 
 Surface and Volume Properties
  Accessible surface: 434.632  Positive charged surface: 215.452  Negative charged surface: 219.18  Volume: 198.125
  Hydrophobic surface: 229.051  Hydrophilic surface: 205.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.