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NCID-ZINC01648934

 MMsINC code: MMs02288963
Type: Neutral
Formula: C8H16O2
SMILES:   O1C(CCCC1C)(CO)C
InChI:   InChI=1/C8H16O2/c1-7-4-3-5-8(2,6-9)10-7/h7,9H,3-6H2,1-2H3/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -0.93921  SlogP: 1.3264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315687  Sterimol/B1: 2.50036  Sterimol/B2: 3.3776  Sterimol/B3: 3.48498
  Sterimol/B4: 5.51233  Sterimol/L: 9.59546 
 
 Surface and Volume Properties
  Accessible surface: 337.546  Positive charged surface: 262.439  Negative charged surface: 75.1063  Volume: 156.875
  Hydrophobic surface: 248.553  Hydrophilic surface: 88.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.