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ENAMINE-ZINC04331534

MMsINC code: MMs01538425

Type: Neutral
Formula: C19H20N2O6
SMILES:   O(C(C)C)c1ccc(cc1)C(OCC(=O)Nc1cc([N+](=O)[O-])ccc1C)=O
InChI:   InChI=1/C19H20N2O6/c1-12(2)27-16-8-5-14(6-9-16)19(23)26-11-18(22)20-17-10-15(21(24)25)7-4-13(17)3/h4-10,12H,11H2,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.377 g/mol  logS: -5.41854  SlogP: 3.48592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182088  Sterimol/B1: 2.27572  Sterimol/B2: 3.10914  Sterimol/B3: 3.81022
  Sterimol/B4: 8.19752  Sterimol/L: 20.3393 
 
 Surface and Volume Properties
  Accessible surface: 654.079  Positive charged surface: 362.4  Negative charged surface: 291.678  Volume: 340.875
  Hydrophobic surface: 451.396  Hydrophilic surface: 202.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.