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NCID-ZINC01696849

 MMsINC code: MMs02327548
Type: Neutral
Formula: C11H14O
SMILES:   OC(\C=C(\C)/c1ccccc1)C
InChI:   InChI=1/C11H14O/c1-9(8-10(2)12)11-6-4-3-5-7-11/h3-8,10,12H,1-2H3/b9-8-/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.232 g/mol  logS: -2.31933  SlogP: 2.4707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264816  Sterimol/B1: 2.39503  Sterimol/B2: 2.56041  Sterimol/B3: 4.63513
  Sterimol/B4: 5.92551  Sterimol/L: 10.7012 
 
 Surface and Volume Properties
  Accessible surface: 387.924  Positive charged surface: 246.971  Negative charged surface: 140.953  Volume: 182.125
  Hydrophobic surface: 316.319  Hydrophilic surface: 71.605
 
 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.