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PUBCHEM-ZINC05736120

 MMsINC code: MMs03366014
Type: Neutral
Formula: C11H18O
SMILES:   O=C1C2(CCC(C1(C)C)C2C)C
InChI:   InChI=1/C11H18O/c1-7-8-5-6-11(7,4)9(12)10(8,2)3/h7-8H,5-6H2,1-4H3/t7-,8-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.264 g/mol  logS: -1.97359  SlogP: 2.6477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.430457  Sterimol/B1: 1.969  Sterimol/B2: 2.83813  Sterimol/B3: 4.92093
  Sterimol/B4: 5.88132  Sterimol/L: 9.27054 
 
 Surface and Volume Properties
  Accessible surface: 353.262  Positive charged surface: 239.331  Negative charged surface: 113.93  Volume: 183
  Hydrophobic surface: 259.841  Hydrophilic surface: 93.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.