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NCID-ZINC00393500

 MMsINC code: MMs02214903
Type: Neutral
Formula: C6H9NO5
SMILES:   O(C(=O)C(NC=O)C(OC)=O)C
InChI:   InChI=1/C6H9NO5/c1-11-5(9)4(7-3-8)6(10)12-2/h3-4H,1-2H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.14 g/mol  logS: -0.47573  SlogP: -1.553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15803  Sterimol/B1: 2.47625  Sterimol/B2: 3.19477  Sterimol/B3: 3.49127
  Sterimol/B4: 6.8414  Sterimol/L: 10.3446 
 
 Surface and Volume Properties
  Accessible surface: 357.382  Positive charged surface: 293.37  Negative charged surface: 64.0119  Volume: 149.625
  Hydrophobic surface: 224.959  Hydrophilic surface: 132.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.