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ACROSORGANICS-ZINC02170237

 MMsINC code: MMs00013172
Type: Neutral
Formula: C10H19NO4
SMILES:   O(C(C)(C)C)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=40.0367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.265 g/mol  logS: -1.54815  SlogP: 1.6203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961908  Sterimol/B1: 3.18632  Sterimol/B2: 3.23106  Sterimol/B3: 3.60267
  Sterimol/B4: 5.48223  Sterimol/L: 12.5431 
 
 Surface and Volume Properties
  Accessible surface: 428.104  Positive charged surface: 296.763  Negative charged surface: 131.341  Volume: 213.625
  Hydrophobic surface: 228.209  Hydrophilic surface: 199.895
 
 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


MMs00013173
ACROSORGANICS-ZINC02170237