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PUBCHEM-ZINC02043197

 MMsINC code: MMs02863937
Type: Ionized
Formula: C5H10NO4-
SMILES:   OC(N(O)C(C)C)C(=O)[O-]
InChI:   InChI=1/C5H11NO4/c1-3(2)6(10)4(7)5(8)9/h3-4,7,10H,1-2H3,(H,8,9)/p-1/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.138 g/mol  logS: 0.25023  SlogP: -1.8457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127831  Sterimol/B1: 2.542  Sterimol/B2: 2.89428  Sterimol/B3: 2.93355
  Sterimol/B4: 4.62637  Sterimol/L: 10.1714 
 
 Surface and Volume Properties
  Accessible surface: 313.33  Positive charged surface: 182.672  Negative charged surface: 130.658  Volume: 131.625
  Hydrophobic surface: 128.28  Hydrophilic surface: 185.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02863936
PUBCHEM-ZINC02043197