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CHEMBLOCK-ZINC04481616

 MMsINC code: MMs00553397
Type: Neutral
Formula: C14H20N2O6
SMILES:   O(CCCC)c1ccc(OCCCC)c([N+](=O)[O-])c1[N+](=O)[O-]
InChI:   InChI=1/C14H20N2O6/c1-3-5-9-21-11-7-8-12(22-10-6-4-2)14(16(19)20)13(11)15(17)18/h7-8H,3-6,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8039 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: 0.0196678  Sterimol/B1: 2.45647  Sterimol/B2: 2.87111  Sterimol/B3: 2.87323
  Sterimol/B4: 7.05972  Sterimol/L: 18.2008 
 
 Surface and Volume Properties
  Accessible surface: 590.862  Positive charged surface: 346.522  Negative charged surface: 244.34  Volume: 284.625
  Hydrophobic surface: 390.897  Hydrophilic surface: 199.965
 
 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.