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PUBCHEM-ZINC02045708

MMsINC code: MMs02864767

Type: Neutral
Formula: C11H16O
SMILES:   OC(C(C)C)(C)c1ccccc1
InChI:   InChI=1/C11H16O/c1-9(2)11(3,12)10-7-5-4-6-8-10/h4-9,12H,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.248 g/mol  logS: -2.21386  SlogP: 2.8616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225969  Sterimol/B1: 2.37348  Sterimol/B2: 2.46365  Sterimol/B3: 4.4168
  Sterimol/B4: 5.68373  Sterimol/L: 11.098 
 
 Surface and Volume Properties
  Accessible surface: 371.126  Positive charged surface: 227.539  Negative charged surface: 143.588  Volume: 182.125
  Hydrophobic surface: 288.762  Hydrophilic surface: 82.364
 
 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.