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PUBCHEM-ZINC05997658

 MMsINC code: MMs03481673
Type: Neutral
Formula: C8H14O2
SMILES:   O(C)C1(OC)CCC=CC1
InChI:   InChI=1/C8H14O2/c1-9-8(10-2)6-4-3-5-7-8/h3-4H,5-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -0.55205  SlogP: 1.7156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231804  Sterimol/B1: 2.10378  Sterimol/B2: 2.44653  Sterimol/B3: 4.1918
  Sterimol/B4: 5.68618  Sterimol/L: 9.8864 
 
 Surface and Volume Properties
  Accessible surface: 329.523  Positive charged surface: 266.881  Negative charged surface: 62.6418  Volume: 152.375
  Hydrophobic surface: 286.67  Hydrophilic surface: 42.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.