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ENAMINE-ZINC06789349

 MMsINC code: MMs01698788
Type: Neutral
Formula: C18H16N2O7
SMILES:   O1c2cc(\C=C\C(=O)Nc3ccc(OC)cc3OC)c([N+](=O)[O-])cc2OC1
InChI:   InChI=1/C18H16N2O7/c1-24-12-4-5-13(15(8-12)25-2)19-18(21)6-3-11-7-16-17(27-10-26-16)9-14(11)20(22)23/h3-9H,10H2,1-2H3,(H,19,21)/b6-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.333 g/mol  logS: -4.70678  SlogP: 2.9926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213348  Sterimol/B1: 2.87437  Sterimol/B2: 3.31697  Sterimol/B3: 4.1804
  Sterimol/B4: 7.95247  Sterimol/L: 18.8978 
 
 Surface and Volume Properties
  Accessible surface: 615.827  Positive charged surface: 387.537  Negative charged surface: 228.29  Volume: 321.625
  Hydrophobic surface: 430.078  Hydrophilic surface: 185.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.