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CHEMBRIDGE-ZINC02164711

 MMsINC code: MMs00703261
Type: Neutral
Formula: C15H14N2O6
SMILES:   O(CCCOc1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H14N2O6/c18-16(19)12-6-1-3-8-14(12)22-10-5-11-23-15-9-4-2-7-13(15)17(20)21/h1-4,6-9H,5,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.285 g/mol  logS: -5.06221  SlogP: 3.3509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00668214  Sterimol/B1: 2.37412  Sterimol/B2: 2.37889  Sterimol/B3: 3.3036
  Sterimol/B4: 5.96511  Sterimol/L: 17.0166 
 
 Surface and Volume Properties
  Accessible surface: 555.314  Positive charged surface: 272.462  Negative charged surface: 282.853  Volume: 278
  Hydrophobic surface: 402.286  Hydrophilic surface: 153.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.