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NCID-ZINC01693552

 MMsINC code: MMs02325045
Type: Neutral
Formula: C10H7NO5
SMILES:   O1C(=O)/C(/C=C1C)=C\c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H7NO5/c1-6-4-7(10(12)15-6)5-8-2-3-9(16-8)11(13)14/h2-5H,1H3/b7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.168 g/mol  logS: -4.18286  SlogP: 2.0318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00878446  Sterimol/B1: 2.0983  Sterimol/B2: 2.512  Sterimol/B3: 3.31797
  Sterimol/B4: 6.43307  Sterimol/L: 12.0051 
 
 Surface and Volume Properties
  Accessible surface: 408.855  Positive charged surface: 174.8  Negative charged surface: 234.055  Volume: 185.375
  Hydrophobic surface: 237.404  Hydrophilic surface: 171.451
 
 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


MMs02325046
NCID-ZINC01693552