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PUBCHEM-ZINC06185731

 MMsINC code: MMs03586827
Type: Neutral
Formula: C7H11NO4
SMILES:   OC1C(N)C=C(CC1O)C(O)=O
InChI:   InChI=1/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,9-10H,2,8H2,(H,11,12)/t4-,5+,6+/m0/s1

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Potential Energy
Epot(MMFF94)=28.8554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: 0.58117  SlogP: -1.5498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866578  Sterimol/B1: 2.6788  Sterimol/B2: 3.0703  Sterimol/B3: 3.71203
  Sterimol/B4: 5.13777  Sterimol/L: 10.5523 
 
 Surface and Volume Properties
  Accessible surface: 342.992  Positive charged surface: 232.061  Negative charged surface: 110.931  Volume: 151.25
  Hydrophobic surface: 94.2203  Hydrophilic surface: 248.7717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.