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IBS-ZINC02272429

 MMsINC code: MMs01820626
Type: Neutral
Formula: C16H24O
SMILES:   O=C1C(=CC2(C=C1C(C)(C)C)CC2)C(C)(C)C
InChI:   InChI=1/C16H24O/c1-14(2,3)11-9-16(7-8-16)10-12(13(11)17)15(4,5)6/h9-10H,7-8H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.367 g/mol  logS: -5.33136  SlogP: 4.2943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176179  Sterimol/B1: 3.28778  Sterimol/B2: 3.89103  Sterimol/B3: 4.15162
  Sterimol/B4: 5.32433  Sterimol/L: 12.2668 
 
 Surface and Volume Properties
  Accessible surface: 476.781  Positive charged surface: 321.102  Negative charged surface: 155.679  Volume: 264
  Hydrophobic surface: 326.334  Hydrophilic surface: 150.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.