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ACROSORGANICS-ZINC02379438

 MMsINC code: MMs00013391
Type: Neutral
Formula: C10H15NO4
SMILES:   O(C(C)(C)C)C(=O)NC(CC#C)C(O)=O
InChI:   InChI=1/C10H15NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h1,7H,6H2,2-4H3,(H,11,14)(H,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=25.0489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.233 g/mol  logS: -1.61797  SlogP: 0.987608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106056  Sterimol/B1: 3.12222  Sterimol/B2: 3.18447  Sterimol/B3: 3.66672
  Sterimol/B4: 6.98721  Sterimol/L: 11.9583 
 
 Surface and Volume Properties
  Accessible surface: 448.655  Positive charged surface: 266.372  Negative charged surface: 182.283  Volume: 208.125
  Hydrophobic surface: 258.801  Hydrophilic surface: 189.854
 
 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


MMs00013392
ACROSORGANICS-ZINC02379438