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ENAMINE-ZINC05050704

MMsINC code: MMs01579128

Type: Neutral
Formula: C18H20N2O7
SMILES:   O(CC(=O)c1c(C(OCC)=O)c([nH]c1C)C)c1ccc(OC)cc1[N+](=O)[O-]
InChI:   InChI=1/C18H20N2O7/c1-5-26-18(22)17-11(3)19-10(2)16(17)14(21)9-27-15-7-6-12(25-4)8-13(15)20(23)24/h6-8,19H,5,9H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.365 g/mol  logS: -4.15406  SlogP: 2.98674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137288  Sterimol/B1: 2.40686  Sterimol/B2: 4.4444  Sterimol/B3: 4.87563
  Sterimol/B4: 10.2526  Sterimol/L: 16.6441 
 
 Surface and Volume Properties
  Accessible surface: 654.146  Positive charged surface: 390.613  Negative charged surface: 263.533  Volume: 338.375
  Hydrophobic surface: 452.909  Hydrophilic surface: 201.237
 
 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.