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PUBCHEM-ZINC06037941

 MMsINC code: MMs03508020
Type: Neutral
Formula: C10H18O
SMILES:   O=CC1CC(CC(C1)C)(C)C
InChI:   InChI=1/C10H18O/c1-8-4-9(7-11)6-10(2,3)5-8/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)=62.425 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: 0.380138  Sterimol/B1: 2.59401  Sterimol/B2: 3.25018  Sterimol/B3: 3.82099
  Sterimol/B4: 5.28103  Sterimol/L: 9.681 
 
 Surface and Volume Properties
  Accessible surface: 344.071  Positive charged surface: 253.493  Negative charged surface: 90.5776  Volume: 175.125
  Hydrophobic surface: 250.831  Hydrophilic surface: 93.24
 
 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.