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PUBCHEM-ZINC06030567

 MMsINC code: MMs03503077
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.685 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: 0.175437  Sterimol/B1: 2.42497  Sterimol/B2: 2.73946  Sterimol/B3: 4.25021
  Sterimol/B4: 5.79118  Sterimol/L: 12.5337 
 
 Surface and Volume Properties
  Accessible surface: 417.772  Positive charged surface: 288.283  Negative charged surface: 129.489  Volume: 222.375
  Hydrophobic surface: 321.656  Hydrophilic surface: 96.116
 
 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.