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ENAMINE-ZINC03040361

 MMsINC code: MMs01289178
Type: Neutral
Formula: C22H18O4
SMILES:   O(CC#CCOC(=O)\C=C\c1ccccc1)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C22H18O4/c23-21(15-13-19-9-3-1-4-10-19)25-17-7-8-18-26-22(24)16-14-20-11-5-2-6-12-20/h1-6,9-16H,17-18H2/b15-13+,16-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.382 g/mol  logS: -5.88256  SlogP: 3.50301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00141722  Sterimol/B1: 2.37351  Sterimol/B2: 2.3776  Sterimol/B3: 3.25894
  Sterimol/B4: 5.33799  Sterimol/L: 25.0729 
 
 Surface and Volume Properties
  Accessible surface: 710.345  Positive charged surface: 353.987  Negative charged surface: 356.358  Volume: 349.625
  Hydrophobic surface: 555.763  Hydrophilic surface: 154.582
 
 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.