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NCID-ZINC00608322

 MMsINC code: MMs02217524
Type: Neutral
Formula: C22H22O4
SMILES:   O(C(=O)C)c1ccc(cc1)/C(/C(=C/C)/c1ccc(OC(=O)C)cc1)=C\C
InChI:   InChI=1/C22H22O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h5-14H,1-4H3/b21-5-,22-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.414 g/mol  logS: -6.75962  SlogP: 5.044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191926  Sterimol/B1: 2.1299  Sterimol/B2: 3.79572  Sterimol/B3: 6.0392
  Sterimol/B4: 10.1714  Sterimol/L: 13.9376 
 
 Surface and Volume Properties
  Accessible surface: 647.868  Positive charged surface: 386.194  Negative charged surface: 261.674  Volume: 354.875
  Hydrophobic surface: 548.758  Hydrophilic surface: 99.11
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02217525
NCID-ZINC00608322