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NCID-ZINC01684434

 MMsINC code: MMs02317863
Type: Neutral
Formula: C8H5NO4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\C=C=O
InChI:   InChI=1/C8H5NO4/c10-6-2-1-3-7-4-5-8(13-7)9(11)12/h1-5H/b3-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.131 g/mol  logS: -2.85131  SlogP: 1.5888  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.63613e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09815  Sterimol/B3: 2.55747
  Sterimol/B4: 6.19279  Sterimol/L: 12.9817 
 
 Surface and Volume Properties
  Accessible surface: 370.615  Positive charged surface: 152.45  Negative charged surface: 218.165  Volume: 152.875
  Hydrophobic surface: 179.224  Hydrophilic surface: 191.391
 
 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.