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PUBCHEM-ZINC06030813

 MMsINC code: MMs03503321
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8468 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: 0.427346  Sterimol/B1: 3.15672  Sterimol/B2: 3.75042  Sterimol/B3: 4.11399
  Sterimol/B4: 4.90928  Sterimol/L: 9.63188 
 
 Surface and Volume Properties
  Accessible surface: 340.269  Positive charged surface: 236.711  Negative charged surface: 103.558  Volume: 175.125
  Hydrophobic surface: 246.93  Hydrophilic surface: 93.339
 
 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.