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PUBCHEM-ZINC02164131

 MMsINC code: MMs02878325
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4278 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: 0.124595  Sterimol/B1: 2.42666  Sterimol/B2: 3.15585  Sterimol/B3: 3.21935
  Sterimol/B4: 5.36345  Sterimol/L: 11.249 
 
 Surface and Volume Properties
  Accessible surface: 356.887  Positive charged surface: 262.793  Negative charged surface: 94.0934  Volume: 159.375
  Hydrophobic surface: 258.019  Hydrophilic surface: 98.868
 
 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.