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PUBCHEM-ZINC02164695

 MMsINC code: MMs02878462
Type: Neutral
Formula: C13H18O
SMILES:   O=CC(Cc1ccc(cc1)C(C)C)C
InChI:   InChI=1/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.286 g/mol  logS: -3.04051  SlogP: 3.18747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107806  Sterimol/B1: 2.54327  Sterimol/B2: 3.22942  Sterimol/B3: 4.12137
  Sterimol/B4: 4.3444  Sterimol/L: 13.4654 
 
 Surface and Volume Properties
  Accessible surface: 431.307  Positive charged surface: 279.415  Negative charged surface: 151.891  Volume: 216.75
  Hydrophobic surface: 317.381  Hydrophilic surface: 113.926
 
 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.