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PUBCHEM-ZINC05650589

 MMsINC code: MMs03336886
Type: Neutral
Formula: C7H12N2O5
SMILES:   O(C(=O)C)CCN(N=O)C(OCC)=O
InChI:   InChI=1/C7H12N2O5/c1-3-13-7(11)9(8-12)4-5-14-6(2)10/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.182 g/mol  logS: -1.01602  SlogP: 0.6894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097318  Sterimol/B1: 2.84754  Sterimol/B2: 3.52711  Sterimol/B3: 4.17598
  Sterimol/B4: 5.42449  Sterimol/L: 13.557 
 
 Surface and Volume Properties
  Accessible surface: 415.301  Positive charged surface: 263.026  Negative charged surface: 152.275  Volume: 180.375
  Hydrophobic surface: 314.609  Hydrophilic surface: 100.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.