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NCID-ZINC01729724

 MMsINC code: MMs02352881
Type: Neutral
Formula: C7H11NO4
SMILES:   OC(=O)C1CCC(NC1)C(O)=O
InChI:   InChI=1/C7H11NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=14.9208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: 0.34198  SlogP: -0.4762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924347  Sterimol/B1: 2.39409  Sterimol/B2: 2.7647  Sterimol/B3: 3.06489
  Sterimol/B4: 4.83251  Sterimol/L: 11.9731 
 
 Surface and Volume Properties
  Accessible surface: 346.327  Positive charged surface: 235.983  Negative charged surface: 110.344  Volume: 151.25
  Hydrophobic surface: 138.721  Hydrophilic surface: 207.606
 
 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


MMs02352882
NCID-ZINC01729724