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PUBCHEM-ZINC06854820

 MMsINC code: MMs03874483
Type: Ionized
Formula: C5H7NO5-2
SMILES:   OCN(CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C5H9NO5/c7-3-6(1-4(8)9)2-5(10)11/h7H,1-3H2,(H,8,9)(H,10,11)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.113 g/mol  logS: 0.49603  SlogP: -4.262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242456  Sterimol/B1: 2.73957  Sterimol/B2: 2.75428  Sterimol/B3: 3.56591
  Sterimol/B4: 5.31004  Sterimol/L: 9.49285 
 
 Surface and Volume Properties
  Accessible surface: 317.403  Positive charged surface: 150.066  Negative charged surface: 167.337  Volume: 131.125
  Hydrophobic surface: 87.2727  Hydrophilic surface: 230.1303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs03874482
PUBCHEM-ZINC06854820