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NCID-ZINC01633959

 MMsINC code: MMs02278022
Type: Neutral
Formula: C13H18O
SMILES:   O=CC(C)(C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C13H18O/c1-10(2)11-5-7-12(8-6-11)13(3,4)9-14/h5-10H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.286 g/mol  logS: -3.36036  SlogP: 3.2865  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132605  Sterimol/B1: 2.33442  Sterimol/B2: 3.37849  Sterimol/B3: 4.06214
  Sterimol/B4: 5.12663  Sterimol/L: 12.0671 
 
 Surface and Volume Properties
  Accessible surface: 415.142  Positive charged surface: 268.365  Negative charged surface: 146.777  Volume: 213.875
  Hydrophobic surface: 295.338  Hydrophilic surface: 119.804
 
 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.