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IBS-ZINC03882231

 MMsINC code: MMs01871709
Type: Neutral
Formula: C14H20N2O6
SMILES:   O(CCCC)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1OCCCC
InChI:   InChI=1/C14H20N2O6/c1-3-5-7-21-13-9-11(15(17)18)12(16(19)20)10-14(13)22-8-6-4-2/h9-10H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.322 g/mol  logS: -5.1545  SlogP: 3.8608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252942  Sterimol/B1: 2.01985  Sterimol/B2: 2.4423  Sterimol/B3: 2.48643
  Sterimol/B4: 10.2766  Sterimol/L: 16.1578 
 
 Surface and Volume Properties
  Accessible surface: 587.105  Positive charged surface: 347.725  Negative charged surface: 239.379  Volume: 283.5
  Hydrophobic surface: 385.308  Hydrophilic surface: 201.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.