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PUBCHEM-ZINC06495397

 MMsINC code: MMs03768045
Type: Neutral
Formula: C6H11NO4
SMILES:   OC1C(O)C(NC(=O)C1O)C
InChI:   InChI=1/C6H11NO4/c1-2-3(8)4(9)5(10)6(11)7-2/h2-5,8-10H,1H3,(H,7,11)/t2-,3-,4+,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.157 g/mol  logS: 0.36846  SlogP: -2.4126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199662  Sterimol/B1: 2.78107  Sterimol/B2: 3.35552  Sterimol/B3: 4.29808
  Sterimol/B4: 4.53942  Sterimol/L: 8.94192 
 
 Surface and Volume Properties
  Accessible surface: 324.179  Positive charged surface: 226.243  Negative charged surface: 97.9368  Volume: 138.75
  Hydrophobic surface: 112.117  Hydrophilic surface: 212.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.