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PUBCHEM-ZINC02168953

 MMsINC code: MMs02879617
Type: Neutral
Formula: C7H16O
SMILES:   OC(CC(CC)C)C
InChI:   InChI=1/C7H16O/c1-4-6(2)5-7(3)8/h6-8H,4-5H2,1-3H3/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.204 g/mol  logS: -1.78985  SlogP: 1.8034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170466  Sterimol/B1: 2.36475  Sterimol/B2: 3.14834  Sterimol/B3: 3.24045
  Sterimol/B4: 5.1455  Sterimol/L: 9.9599 
 
 Surface and Volume Properties
  Accessible surface: 327.528  Positive charged surface: 239.974  Negative charged surface: 87.554  Volume: 142.625
  Hydrophobic surface: 223.42  Hydrophilic surface: 104.108
 
 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.