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ACROSORGANICS-ZINC02169800

 MMsINC code: MMs00013139
Type: Neutral
Formula: C8H15NO4
SMILES:   O(C(C)(C)C)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=18.7157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -1.14461  SlogP: 0.9842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106863  Sterimol/B1: 2.16376  Sterimol/B2: 3.23217  Sterimol/B3: 3.65652
  Sterimol/B4: 5.04365  Sterimol/L: 12.7373 
 
 Surface and Volume Properties
  Accessible surface: 401.455  Positive charged surface: 267.48  Negative charged surface: 133.975  Volume: 182.375
  Hydrophobic surface: 197.084  Hydrophilic surface: 204.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00013140
ACROSORGANICS-ZINC02169800