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ENAMINE-ZINC06587767

 MMsINC code: MMs01679217
Type: Neutral
Formula: C19H18N2O8
SMILES:   O1CCOc2cc([N+](=O)[O-])c(cc12)C(OC(C(=O)Nc1cc(OC)ccc1)C)=O
InChI:   InChI=1/C19H18N2O8/c1-11(18(22)20-12-4-3-5-13(8-12)26-2)29-19(23)14-9-16-17(28-7-6-27-16)10-15(14)21(24)25/h3-5,8-11H,6-7H2,1-2H3,(H,20,22)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.359 g/mol  logS: -5.18046  SlogP: 2.5586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746366  Sterimol/B1: 1.969  Sterimol/B2: 3.31885  Sterimol/B3: 6.02861
  Sterimol/B4: 7.54454  Sterimol/L: 20.4899 
 
 Surface and Volume Properties
  Accessible surface: 655.756  Positive charged surface: 411.623  Negative charged surface: 244.133  Volume: 346.375
  Hydrophobic surface: 481.61  Hydrophilic surface: 174.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.