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ENAMINE-ZINC06789181

 MMsINC code: MMs01698671
Type: Neutral
Formula: C18H16N2O6
SMILES:   O1c2cc(\C=C\C(=O)Nc3cc(ccc3OC)C)c([N+](=O)[O-])cc2OC1
InChI:   InChI=1/C18H16N2O6/c1-11-3-5-15(24-2)13(7-11)19-18(21)6-4-12-8-16-17(26-10-25-16)9-14(12)20(22)23/h3-9H,10H2,1-2H3,(H,19,21)/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.334 g/mol  logS: -5.13032  SlogP: 3.29242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254033  Sterimol/B1: 2.34733  Sterimol/B2: 2.64123  Sterimol/B3: 4.48487
  Sterimol/B4: 8.68849  Sterimol/L: 17.1356 
 
 Surface and Volume Properties
  Accessible surface: 600.735  Positive charged surface: 353.282  Negative charged surface: 247.452  Volume: 313.75
  Hydrophobic surface: 424.321  Hydrophilic surface: 176.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.