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PUBCHEM-ZINC05847948

 MMsINC code: MMs03414892
Type: Neutral
Formula: C6H11NO4
SMILES:   OC1C(NCCC1O)C(O)=O
InChI:   InChI=1/C6H11NO4/c8-3-1-2-7-4(5(3)9)6(10)11/h3-5,7-9H,1-2H2,(H,10,11)/t3-,4+,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.157 g/mol  logS: 0.70115  SlogP: -1.8453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157051  Sterimol/B1: 2.57401  Sterimol/B2: 3.15616  Sterimol/B3: 3.60188
  Sterimol/B4: 4.61537  Sterimol/L: 9.9111 
 
 Surface and Volume Properties
  Accessible surface: 324.607  Positive charged surface: 236.752  Negative charged surface: 87.855  Volume: 139.25
  Hydrophobic surface: 129.01  Hydrophilic surface: 195.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.