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PUBCHEM-ZINC05760154

 MMsINC code: MMs03373665
Type: Neutral
Formula: C12H18O
SMILES:   OC(C)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C12H18O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9-10,13H,8H2,1-3H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.275 g/mol  logS: -3.50269  SlogP: 3.03387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771276  Sterimol/B1: 2.00074  Sterimol/B2: 2.30945  Sterimol/B3: 3.71608
  Sterimol/B4: 5.26891  Sterimol/L: 13.4198 
 
 Surface and Volume Properties
  Accessible surface: 415.171  Positive charged surface: 283.55  Negative charged surface: 131.621  Volume: 204.125
  Hydrophobic surface: 309.838  Hydrophilic surface: 105.333
 
 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.