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PUBCHEM-ZINC05765892

 MMsINC code: MMs03379295
Type: Neutral
Formula: C11H18O
SMILES:   O=C1CC2(CCC1(C)C2(C)C)C
InChI:   InChI=1/C11H18O/c1-9(2)10(3)5-6-11(9,4)8(12)7-10/h5-7H2,1-4H3/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.264 g/mol  logS: -2.60049  SlogP: 2.7918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.593795  Sterimol/B1: 2.16739  Sterimol/B2: 2.89367  Sterimol/B3: 4.7945
  Sterimol/B4: 5.56176  Sterimol/L: 9.5724 
 
 Surface and Volume Properties
  Accessible surface: 347.114  Positive charged surface: 226.166  Negative charged surface: 120.947  Volume: 184
  Hydrophobic surface: 246.668  Hydrophilic surface: 100.446
 
 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.