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PUBCHEM-ZINC04588952

 MMsINC code: MMs03138244
Type: Neutral
Formula: C8H13NO4
SMILES:   OC1CC(N(C1)C(=O)CC)C(O)=O
InChI:   InChI=1/C8H13NO4/c1-2-7(11)9-4-5(10)3-6(9)8(12)13/h5-6,10H,2-4H2,1H3,(H,12,13)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=35.1123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: -0.01016  SlogP: -0.5572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107444  Sterimol/B1: 2.95633  Sterimol/B2: 3.21959  Sterimol/B3: 4.68643
  Sterimol/B4: 5.07569  Sterimol/L: 10.6824 
 
 Surface and Volume Properties
  Accessible surface: 379.896  Positive charged surface: 263.872  Negative charged surface: 116.024  Volume: 171.125
  Hydrophobic surface: 197.189  Hydrophilic surface: 182.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03138245
PUBCHEM-ZINC04588952