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PUBCHEM-ZINC06037491

 MMsINC code: MMs03507535
Type: Neutral
Formula: C10H18O
SMILES:   O=CC1C(CCCC1C)(C)C
InChI:   InChI=1/C10H18O/c1-8-5-4-6-10(2,3)9(8)7-11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -3.02327  SlogP: 2.6477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.340905  Sterimol/B1: 3.24652  Sterimol/B2: 3.48313  Sterimol/B3: 4.05768
  Sterimol/B4: 5.4221  Sterimol/L: 9.68322 
 
 Surface and Volume Properties
  Accessible surface: 345.449  Positive charged surface: 239.32  Negative charged surface: 106.129  Volume: 174.75
  Hydrophobic surface: 251.406  Hydrophilic surface: 94.043
 
 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.