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PUBCHEM-ZINC05531977

 MMsINC code: MMs03300168
Type: Neutral
Formula: C7H11NO6
SMILES:   OC(=O)C(N(CC(O)=O)CC(O)=O)C
InChI:   InChI=1/C7H11NO6/c1-4(7(13)14)8(2-5(9)10)3-6(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=73.3755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.166 g/mol  logS: 0.19684  SlogP: -1.0693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284539  Sterimol/B1: 2.02937  Sterimol/B2: 4.00176  Sterimol/B3: 4.73001
  Sterimol/B4: 6.08779  Sterimol/L: 9.7614 
 
 Surface and Volume Properties
  Accessible surface: 374.004  Positive charged surface: 223.724  Negative charged surface: 150.281  Volume: 169.625
  Hydrophobic surface: 88.394  Hydrophilic surface: 285.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03300169
PUBCHEM-ZINC05531977