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PUBCHEM-ZINC05850578

 MMsINC code: MMs03416503
Type: Neutral
Formula: C7H11NO4
SMILES:   OC(=O)C1CC(CNC1)C(O)=O
InChI:   InChI=1/C7H11NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5+

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Potential Energy
Epot(MMFF94)=-4.12349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: 0.78727  SlogP: -0.6187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966359  Sterimol/B1: 2.7269  Sterimol/B2: 2.74872  Sterimol/B3: 3.00749
  Sterimol/B4: 5.14146  Sterimol/L: 11.5304 
 
 Surface and Volume Properties
  Accessible surface: 342.769  Positive charged surface: 243.139  Negative charged surface: 99.63  Volume: 150.875
  Hydrophobic surface: 129.919  Hydrophilic surface: 212.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03416504
PUBCHEM-ZINC05850578