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CHEMBRIDGE-ZINC05008726

 MMsINC code: MMs00825501
Type: Neutral
Formula: C16H18O2
SMILES:   O(C)c1ccc(cc1)\C=C\C(=C/C=C/C(=O)C)\C
InChI:   InChI=1/C16H18O2/c1-13(5-4-6-14(2)17)7-8-15-9-11-16(18-3)12-10-15/h4-12H,1-3H3/b6-4+,8-7+,13-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.318 g/mol  logS: -4.84919  SlogP: 3.7999  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0062598  Sterimol/B1: 2.1373  Sterimol/B2: 2.37652  Sterimol/B3: 2.51223
  Sterimol/B4: 6.06314  Sterimol/L: 18.3899 
 
 Surface and Volume Properties
  Accessible surface: 527.06  Positive charged surface: 312.038  Negative charged surface: 215.022  Volume: 262.75
  Hydrophobic surface: 476.969  Hydrophilic surface: 50.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.