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ENAMINE-ZINC05109314

 MMsINC code: MMs01586943
Type: Neutral
Formula: C9H10N2O4
SMILES:   O(C(C(=O)N)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H10N2O4/c1-6(9(10)12)15-8-5-3-2-4-7(8)11(13)14/h2-6H,1H3,(H2,10,12)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -2.83126  SlogP: 0.8474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815815  Sterimol/B1: 2.25131  Sterimol/B2: 3.61384  Sterimol/B3: 4.00989
  Sterimol/B4: 5.6207  Sterimol/L: 11.6843 
 
 Surface and Volume Properties
  Accessible surface: 393.851  Positive charged surface: 204.066  Negative charged surface: 189.785  Volume: 182.375
  Hydrophobic surface: 198.179  Hydrophilic surface: 195.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.