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PUBCHEM-ZINC05752347

 MMsINC code: MMs03371606
Type: Neutral
Formula: C16H26O
SMILES:   O=C1CCC(CC1)C1C2CC(C1)C(C)(C)C2C
InChI:   InChI=1/C16H26O/c1-10-14-8-12(16(10,2)3)9-15(14)11-4-6-13(17)7-5-11/h10-12,14-15H,4-9H2,1-3H3/t10-,12+,14+,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.383 g/mol  logS: -5.70145  SlogP: 4.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129271  Sterimol/B1: 2.35345  Sterimol/B2: 2.7264  Sterimol/B3: 4.20421
  Sterimol/B4: 5.98247  Sterimol/L: 13.4762 
 
 Surface and Volume Properties
  Accessible surface: 449.781  Positive charged surface: 319.122  Negative charged surface: 130.659  Volume: 258
  Hydrophobic surface: 357.345  Hydrophilic surface: 92.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.