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NCID-ZINC01696008

 MMsINC code: MMs02326830
Type: Neutral
Formula: C11H16O
SMILES:   OCC(C)c1ccc(cc1C)C
InChI:   InChI=1/C11H16O/c1-8-4-5-11(9(2)6-8)10(3)7-12/h4-6,10,12H,7H2,1-3H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.248 g/mol  logS: -2.36698  SlogP: 2.39924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140674  Sterimol/B1: 3.3078  Sterimol/B2: 3.37646  Sterimol/B3: 3.86162
  Sterimol/B4: 5.249  Sterimol/L: 11.564 
 
 Surface and Volume Properties
  Accessible surface: 387.646  Positive charged surface: 262.747  Negative charged surface: 124.9  Volume: 187.375
  Hydrophobic surface: 319.025  Hydrophilic surface: 68.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.