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APOLLO-ZINC00159894

 MMsINC code: MMs00045582
Type: Neutral
Formula: C13H19NO5
SMILES:   O(CC(OCC)OCC)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C13H19NO5/c1-4-17-13(18-5-2)9-19-11-7-6-10(3)12(8-11)14(15)16/h6-8,13H,4-5,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.297 g/mol  logS: -3.20639  SlogP: 2.68112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117319  Sterimol/B1: 2.31448  Sterimol/B2: 3.90216  Sterimol/B3: 4.84653
  Sterimol/B4: 7.76292  Sterimol/L: 14.3139 
 
 Surface and Volume Properties
  Accessible surface: 538.033  Positive charged surface: 335.379  Negative charged surface: 202.653  Volume: 259.25
  Hydrophobic surface: 400.196  Hydrophilic surface: 137.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.