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NCID-ZINC01725923

 MMsINC code: MMs02349665
Type: Neutral
Formula: C7H11NO6
SMILES:   O(C(=O)C([N+](=O)[O-])C(OCC)=O)CC
InChI:   InChI=1/C7H11NO6/c1-3-13-6(9)5(8(11)12)7(10)14-4-2/h5H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.78151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.166 g/mol  logS: -1.82201  SlogP: -0.2421  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0946933  Sterimol/B1: 2.16643  Sterimol/B2: 2.84679  Sterimol/B3: 3.13806
  Sterimol/B4: 7.72747  Sterimol/L: 11.137 
 
 Surface and Volume Properties
  Accessible surface: 414.029  Positive charged surface: 242.99  Negative charged surface: 171.039  Volume: 173.375
  Hydrophobic surface: 224.657  Hydrophilic surface: 189.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.