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PUBCHEM-ZINC06037295

 MMsINC code: MMs03507329
Type: Neutral
Formula: C13H22O
SMILES:   O=C(C(C)(C)C)C1CCC(=CC1C)C
InChI:   InChI=1/C13H22O/c1-9-6-7-11(10(2)8-9)12(14)13(3,4)5/h8,10-11H,6-7H2,1-5H3/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -2.07038  SlogP: 3.594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175507  Sterimol/B1: 2.4257  Sterimol/B2: 2.73993  Sterimol/B3: 4.25032
  Sterimol/B4: 5.79129  Sterimol/L: 12.5341 
 
 Surface and Volume Properties
  Accessible surface: 421.511  Positive charged surface: 289.112  Negative charged surface: 132.399  Volume: 222.375
  Hydrophobic surface: 324.665  Hydrophilic surface: 96.846
 
 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.