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ACROSORGANICS-ZINC01598471

 MMsINC code: MMs00009751
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3505 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: 0.225768  Sterimol/B1: 2.82139  Sterimol/B2: 3.22716  Sterimol/B3: 3.48854
  Sterimol/B4: 3.55849  Sterimol/L: 9.734 
 
 Surface and Volume Properties
  Accessible surface: 292.561  Positive charged surface: 210.646  Negative charged surface: 81.9144  Volume: 125
  Hydrophobic surface: 197.709  Hydrophilic surface: 94.852
 
 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.