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ACROSORGANICS-ZINC01598474

 MMsINC code: MMs00009754
Type: Neutral
Formula: C6H14O
SMILES:   OC(C(CC)C)C
InChI:   InChI=1/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=15.8917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.177 g/mol  logS: -0.96118  SlogP: 1.4133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227354  Sterimol/B1: 2.8226  Sterimol/B2: 3.18855  Sterimol/B3: 3.5114
  Sterimol/B4: 3.6488  Sterimol/L: 9.73036 
 
 Surface and Volume Properties
  Accessible surface: 290.82  Positive charged surface: 209.166  Negative charged surface: 81.6534  Volume: 124.375
  Hydrophobic surface: 195.847  Hydrophilic surface: 94.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.