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CHEMBLOCK-ZINC00068586

 MMsINC code: MMs00493503
Type: Neutral
Formula: C12H14O2
SMILES:   OC(C(=O)\C=C\c1ccccc1)(C)C
InChI:   InChI=1/C12H14O2/c1-12(2,14)11(13)9-8-10-6-4-3-5-7-10/h3-9,14H,1-2H3/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.242 g/mol  logS: -2.64749  SlogP: 2.0398  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0615369  Sterimol/B1: 2.08154  Sterimol/B2: 3.30859  Sterimol/B3: 4.53002
  Sterimol/B4: 4.55182  Sterimol/L: 13.4872 
 
 Surface and Volume Properties
  Accessible surface: 425.817  Positive charged surface: 236.345  Negative charged surface: 189.472  Volume: 200.125
  Hydrophobic surface: 325.743  Hydrophilic surface: 100.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.