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NCID-ZINC01591047

 MMsINC code: MMs02245827
Type: Neutral
Formula: C12H16O
SMILES:   O=C1C(=CC(C=C1C)(CC=C)C)C
InChI:   InChI=1/C12H16O/c1-5-6-12(4)7-9(2)11(13)10(3)8-12/h5,7-8H,1,6H2,2-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.259 g/mol  logS: -3.01992  SlogP: 3.0441  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.266561  Sterimol/B1: 2.90377  Sterimol/B2: 3.18803  Sterimol/B3: 4.52289
  Sterimol/B4: 6.13764  Sterimol/L: 11.347 
 
 Surface and Volume Properties
  Accessible surface: 402.763  Positive charged surface: 253.159  Negative charged surface: 149.605  Volume: 198.375
  Hydrophobic surface: 303.433  Hydrophilic surface: 99.33
 
 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.