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PUBCHEM-ZINC01851022

 MMsINC code: MMs02825713
Type: Neutral
Formula: C10H14O
SMILES:   O=CC=1C(CC=CC=1C)(C)C
InChI:   InChI=1/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.221 g/mol  logS: -2.23129  SlogP: 2.4879  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.250537  Sterimol/B1: 3.33517  Sterimol/B2: 3.50668  Sterimol/B3: 4.10613
  Sterimol/B4: 5.11211  Sterimol/L: 9.44637 
 
 Surface and Volume Properties
  Accessible surface: 339.684  Positive charged surface: 226.472  Negative charged surface: 113.212  Volume: 165.875
  Hydrophobic surface: 249.014  Hydrophilic surface: 90.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.