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ACROSORGANICS-ZINC02034719

 MMsINC code: MMs00012551
Type: Neutral
Formula: C6H14O
SMILES:   OC(C(C)C)CC
InChI:   InChI=1/C6H14O/c1-4-6(7)5(2)3/h5-7H,4H2,1-3H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=12.6523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.177 g/mol  logS: -0.64773  SlogP: 1.4133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165836  Sterimol/B1: 2.55305  Sterimol/B2: 3.22724  Sterimol/B3: 3.54141
  Sterimol/B4: 3.62689  Sterimol/L: 9.65168 
 
 Surface and Volume Properties
  Accessible surface: 299.237  Positive charged surface: 218.062  Negative charged surface: 81.1758  Volume: 126.25
  Hydrophobic surface: 199.666  Hydrophilic surface: 99.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.