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ACROSORGANICS-ZINC02379460

 MMsINC code: MMs00013414
Type: Neutral
Formula: C10H17NO4
SMILES:   O(C(C)(C)C)C(=O)NC(CC=C)C(O)=O
InChI:   InChI=1/C10H17NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h5,7H,1,6H2,2-4H3,(H,11,14)(H,12,13)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=29.1874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.249 g/mol  logS: -1.509  SlogP: 1.5404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094698  Sterimol/B1: 2.14927  Sterimol/B2: 3.62213  Sterimol/B3: 4.54978
  Sterimol/B4: 6.09733  Sterimol/L: 12.7965 
 
 Surface and Volume Properties
  Accessible surface: 454.982  Positive charged surface: 286.223  Negative charged surface: 168.759  Volume: 213
  Hydrophobic surface: 230.173  Hydrophilic surface: 224.809
 
 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


MMs00013415
ACROSORGANICS-ZINC02379460