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OTAVA-ZINC01892546

 MMsINC code: MMs02565111
Type: Neutral
Formula: C26H23NO4
SMILES:   O1c2c(cc(cc2)CC)/C(=N\c2ccc(cc2)C(OC)=O)/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C26H23NO4/c1-4-17-5-14-24-22(15-17)23(27-20-10-6-19(7-11-20)26(28)30-3)16-25(31-24)18-8-12-21(29-2)13-9-18/h5-16H,4H2,1-3H3/b27-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -7.88837  SlogP: 5.59847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314682  Sterimol/B1: 2.01115  Sterimol/B2: 4.38384  Sterimol/B3: 5.23824
  Sterimol/B4: 8.76789  Sterimol/L: 17.5379 
 
 Surface and Volume Properties
  Accessible surface: 731.803  Positive charged surface: 483.231  Negative charged surface: 248.572  Volume: 403.375
  Hydrophobic surface: 647.637  Hydrophilic surface: 84.166
 
 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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Ions/Tautomers related molecules


MMs02565112
OTAVA-ZINC01892546