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TYGER-ZINC04203150

 MMsINC code: MMs03950517
Type: Neutral
Formula: C8H13NO4
SMILES:   OC(=O)C1C(C)C(NC1C)C(O)=O
InChI:   InChI=1/C8H13NO4/c1-3-5(7(10)11)4(2)9-6(3)8(12)13/h3-6,9H,1-2H3,(H,10,11)(H,12,13)/t3-,4+,5+,6+/m1/s1

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Potential Energy
Epot(MMFF94)=46.6561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: 0.01477  SlogP: -0.2318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219666  Sterimol/B1: 2.38701  Sterimol/B2: 3.1492  Sterimol/B3: 3.51756
  Sterimol/B4: 5.48918  Sterimol/L: 10.3663 
 
 Surface and Volume Properties
  Accessible surface: 353.535  Positive charged surface: 231.461  Negative charged surface: 122.074  Volume: 166.625
  Hydrophobic surface: 150.219  Hydrophilic surface: 203.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03950518
TYGER-ZINC04203150