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PUBCHEM-ZINC05527822

 MMsINC code: MMs03298433
Type: Neutral
Formula: C12H16O
SMILES:   OC(C(C=C)C)(C)c1ccccc1
InChI:   InChI=1/C12H16O/c1-4-10(2)12(3,13)11-8-6-5-7-9-11/h4-10,13H,1H2,2-3H3/t10-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.259 g/mol  logS: -2.37648  SlogP: 3.0277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304604  Sterimol/B1: 3.65802  Sterimol/B2: 3.66261  Sterimol/B3: 4.46469
  Sterimol/B4: 4.9254  Sterimol/L: 11.0762 
 
 Surface and Volume Properties
  Accessible surface: 383.969  Positive charged surface: 237.976  Negative charged surface: 145.993  Volume: 198.75
  Hydrophobic surface: 293.376  Hydrophilic surface: 90.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.