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PUBCHEM-ZINC03074826

MMsINC code: MMs02989855

Type: Neutral
Formula: C8H15NO4
SMILES:   O(C(=O)C([N+](=O)[O-])CCCC)CC
InChI:   InChI=1/C8H15NO4/c1-3-5-6-7(9(11)12)8(10)13-4-2/h7H,3-6H2,1-2H3/t7-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=5.6194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -2.64605  SlogP: 1.385  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0648164  Sterimol/B1: 2.77633  Sterimol/B2: 2.81692  Sterimol/B3: 3.15974
  Sterimol/B4: 5.78582  Sterimol/L: 13.5269 
 
 Surface and Volume Properties
  Accessible surface: 417.1  Positive charged surface: 263.613  Negative charged surface: 153.487  Volume: 180.875
  Hydrophobic surface: 267.443  Hydrophilic surface: 149.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.