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PUBCHEM-ZINC02164129

 MMsINC code: MMs02878324
Type: Neutral
Formula: C8H18O
SMILES:   OC(CC(CC)C)CC
InChI:   InChI=1/C8H18O/c1-4-7(3)6-8(9)5-2/h7-9H,4-6H2,1-3H3/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.231 g/mol  logS: -1.99162  SlogP: 2.1935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124661  Sterimol/B1: 2.42898  Sterimol/B2: 3.15384  Sterimol/B3: 3.22253
  Sterimol/B4: 5.32106  Sterimol/L: 11.2438 
 
 Surface and Volume Properties
  Accessible surface: 357.282  Positive charged surface: 263.081  Negative charged surface: 94.2013  Volume: 159.5
  Hydrophobic surface: 256.651  Hydrophilic surface: 100.631
 
 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.