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ALFAAESAR-ZINC04578971

 MMsINC code: MMs00024926
Type: Neutral
Formula: C8H18O
SMILES:   OC(C(C(CC)C)C)C
InChI:   InChI=1/C8H18O/c1-5-6(2)7(3)8(4)9/h6-9H,5H2,1-4H3/t6-,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.231 g/mol  logS: -1.99162  SlogP: 2.0494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25621  Sterimol/B1: 2.41577  Sterimol/B2: 2.88179  Sterimol/B3: 3.79163
  Sterimol/B4: 4.83194  Sterimol/L: 9.96889 
 
 Surface and Volume Properties
  Accessible surface: 334.528  Positive charged surface: 237.846  Negative charged surface: 96.6827  Volume: 160.25
  Hydrophobic surface: 218.103  Hydrophilic surface: 116.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.