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PUBCHEM-ZINC05850952

 MMsINC code: MMs03416711
Type: Neutral
Formula: C6H11NO4
SMILES:   OC1C(O)C(=O)NCC1CO
InChI:   InChI=1/C6H11NO4/c8-2-3-1-7-6(11)5(10)4(3)9/h3-5,8-10H,1-2H2,(H,7,11)/t3-,4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=28.2149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.157 g/mol  logS: 0.61934  SlogP: -2.5535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115862  Sterimol/B1: 2.5931  Sterimol/B2: 2.70438  Sterimol/B3: 3.13343
  Sterimol/B4: 5.6041  Sterimol/L: 10.2916 
 
 Surface and Volume Properties
  Accessible surface: 322.74  Positive charged surface: 244.052  Negative charged surface: 78.6879  Volume: 139.125
  Hydrophobic surface: 121.022  Hydrophilic surface: 201.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.