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ACROSORGANICS-ZINC02041275

 MMsINC code: MMs00012767
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-/m1/s1

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Potential Energy
Epot(MMFF94)=70.9263 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: 0.101721  Sterimol/B1: 2.3281  Sterimol/B2: 2.96356  Sterimol/B3: 4.17225
  Sterimol/B4: 4.57203  Sterimol/L: 14.4905 
 
 Surface and Volume Properties
  Accessible surface: 459.503  Positive charged surface: 313.756  Negative charged surface: 145.747  Volume: 234.625
  Hydrophobic surface: 295.605  Hydrophilic surface: 163.898
 
 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.