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CHEMBLOCK-ZINC04769750

 MMsINC code: MMs00577796
Type: Neutral
Formula: C17H18N2O8
SMILES:   O(CCCOc1ccc([N+](=O)[O-])cc1OC)c1ccc([N+](=O)[O-])cc1OC
InChI:   InChI=1/C17H18N2O8/c1-24-16-10-12(18(20)21)4-6-14(16)26-8-3-9-27-15-7-5-13(19(22)23)11-17(15)25-2/h4-7,10-11H,3,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.337 g/mol  logS: -5.16297  SlogP: 3.3681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00664259  Sterimol/B1: 2.37756  Sterimol/B2: 2.38805  Sterimol/B3: 2.56002
  Sterimol/B4: 7.80501  Sterimol/L: 20.441 
 
 Surface and Volume Properties
  Accessible surface: 657.602  Positive charged surface: 388.297  Negative charged surface: 269.305  Volume: 325.75
  Hydrophobic surface: 465.394  Hydrophilic surface: 192.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.