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ASINEX-ZINC04012929

 MMsINC code: MMs00296278
Type: Tautomer
Formula: C25H20O4
SMILES:   o1c2c(cc1\C=C/C(=O)c1ccc(OC)cc1OCc1ccccc1)cccc2
InChI:   InChI=1/C25H20O4/c1-27-20-11-13-22(25(16-20)28-17-18-7-3-2-4-8-18)23(26)14-12-21-15-19-9-5-6-10-24(19)29-21/h2-16H,17H2,1H3/b14-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.431 g/mol  logS: -7.43042  SlogP: 6.1829  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0713289  Sterimol/B1: 3.41714  Sterimol/B2: 4.38397  Sterimol/B3: 6.13619
  Sterimol/B4: 6.54825  Sterimol/L: 17.4517 
 
 Surface and Volume Properties
  Accessible surface: 644.662  Positive charged surface: 408.507  Negative charged surface: 230.698  Volume: 374.75
  Hydrophobic surface: 612.576  Hydrophilic surface: 32.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00296277
ASINEX-ZINC04012929