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PUBCHEM-ZINC05766230

 MMsINC code: MMs03379485
Type: Neutral
Formula: C16H26O2
SMILES:   O(C(\C(=C/C=1C(CCCC=1C)(C)C)\C)C)C(=O)C
InChI:   InChI=1/C16H26O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h10,13H,7-9H2,1-6H3/b12-10-/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.382 g/mol  logS: -4.30232  SlogP: 4.4109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286407  Sterimol/B1: 2.1188  Sterimol/B2: 3.41623  Sterimol/B3: 5.86032
  Sterimol/B4: 6.21802  Sterimol/L: 12.0018 
 
 Surface and Volume Properties
  Accessible surface: 482.403  Positive charged surface: 330.361  Negative charged surface: 152.041  Volume: 276.625
  Hydrophobic surface: 413.186  Hydrophilic surface: 69.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.