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NCID-ZINC01611855

 MMsINC code: MMs02262394
Type: Neutral
Formula: C23H18O5
SMILES:   o1c(ccc1\C=C(\C(O)=O)/c1ccccc1)\C=C(/C(OC)=O)\c1ccccc1
InChI:   InChI=1/C23H18O5/c1-27-23(26)21(17-10-6-3-7-11-17)15-19-13-12-18(28-19)14-20(22(24)25)16-8-4-2-5-9-16/h2-15H,1H3,(H,24,25)/b20-14+,21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.392 g/mol  logS: -6.20712  SlogP: 4.6184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715109  Sterimol/B1: 3.24707  Sterimol/B2: 3.4482  Sterimol/B3: 4.25415
  Sterimol/B4: 6.91707  Sterimol/L: 16.4564 
 
 Surface and Volume Properties
  Accessible surface: 631.181  Positive charged surface: 395.627  Negative charged surface: 235.555  Volume: 356.625
  Hydrophobic surface: 505.043  Hydrophilic surface: 126.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02262395
NCID-ZINC01611855