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PUBCHEM-ZINC05850583

MMsINC code: MMs03416506

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-/m0/s1

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Potential Energy
Epot(MMFF94)=6.58833 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: 0.269695  Sterimol/B1: 2.33116  Sterimol/B2: 3.01597  Sterimol/B3: 3.96463
  Sterimol/B4: 4.12792  Sterimol/L: 10.4695 
 
 Surface and Volume Properties
  Accessible surface: 334.737  Positive charged surface: 235.623  Negative charged surface: 99.1138  Volume: 150
  Hydrophobic surface: 138.978  Hydrophilic surface: 195.759
 
 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


MMs03416507
PUBCHEM-ZINC05850583