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NCID-ZINC01688226

 MMsINC code: MMs02320824
Type: Neutral
Formula: C11H10N2O7
SMILES:   O(C(OCC=C)=O)c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C
InChI:   InChI=1/C11H10N2O7/c1-3-4-19-11(14)20-10-7(2)5-8(12(15)16)6-9(10)13(17)18/h3,5-6H,1,4H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.208 g/mol  logS: -4.04502  SlogP: 2.51282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448019  Sterimol/B1: 2.26879  Sterimol/B2: 2.28119  Sterimol/B3: 3.47848
  Sterimol/B4: 7.82019  Sterimol/L: 15.7811 
 
 Surface and Volume Properties
  Accessible surface: 482.938  Positive charged surface: 198.265  Negative charged surface: 284.673  Volume: 228
  Hydrophobic surface: 233.094  Hydrophilic surface: 249.844
 
 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.