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ENAMINE-ZINC02631945

MMsINC code: MMs01262917

Type: Neutral
Formula: C14H16N2O7
SMILES:   O(C)c1cc(C(OCC(=O)NCC=C)=O)c([N+](=O)[O-])cc1OC
InChI:   InChI=1/C14H16N2O7/c1-4-5-15-13(17)8-23-14(18)9-6-11(21-2)12(22-3)7-10(9)16(19)20/h4,6-7H,1,5,8H2,2-3H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.6909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.289 g/mol  logS: -3.3264  SlogP: 1.071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145665  Sterimol/B1: 2.54082  Sterimol/B2: 2.72415  Sterimol/B3: 2.77638
  Sterimol/B4: 8.86238  Sterimol/L: 19.183 
 
 Surface and Volume Properties
  Accessible surface: 584.055  Positive charged surface: 384.325  Negative charged surface: 199.73  Volume: 285.5
  Hydrophobic surface: 355.048  Hydrophilic surface: 229.007
 
 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.