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ACROSORGANICS-ZINC00409181

 MMsINC code: MMs00007920
Type: Neutral
Formula: C6H14O2
SMILES:   OC(C(C)(C)C)CO
InChI:   InChI=1/C6H14O2/c1-6(2,3)5(8)4-7/h5,7-8H,4H2,1-3H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -0.11798  SlogP: 0.3857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.380345  Sterimol/B1: 2.03799  Sterimol/B2: 3.06125  Sterimol/B3: 4.05831
  Sterimol/B4: 4.69858  Sterimol/L: 9.41372 
 
 Surface and Volume Properties
  Accessible surface: 302.683  Positive charged surface: 211.859  Negative charged surface: 90.8243  Volume: 131.25
  Hydrophobic surface: 161.013  Hydrophilic surface: 141.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.