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PUBCHEM-ZINC06030749

 MMsINC code: MMs03503259
Type: Neutral
Formula: C8H14O
SMILES:   O=C1CCC(CC1C)C
InChI:   InChI=1/C8H14O/c1-6-3-4-8(9)7(2)5-6/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.47032  SlogP: 2.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16705  Sterimol/B1: 2.4657  Sterimol/B2: 2.80802  Sterimol/B3: 3.06795
  Sterimol/B4: 5.49999  Sterimol/L: 9.73856 
 
 Surface and Volume Properties
  Accessible surface: 319.134  Positive charged surface: 230.846  Negative charged surface: 88.288  Volume: 144
  Hydrophobic surface: 243.554  Hydrophilic surface: 75.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.