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ACROSORGANICS-ZINC02041274

 MMsINC code: MMs00012766
Type: Neutral
Formula: C12H24O3
SMILES:   O(C(=O)C(C)C)CC(C(O)C(C)C)(C)C
InChI:   InChI=1/C12H24O3/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4/h8-10,13H,7H2,1-6H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=77.7704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.321 g/mol  logS: -1.54313  SlogP: 2.2287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897976  Sterimol/B1: 2.50217  Sterimol/B2: 3.4644  Sterimol/B3: 3.79091
  Sterimol/B4: 4.43099  Sterimol/L: 14.604 
 
 Surface and Volume Properties
  Accessible surface: 452.377  Positive charged surface: 312.028  Negative charged surface: 140.349  Volume: 235.75
  Hydrophobic surface: 294.093  Hydrophilic surface: 158.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.