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IBS-ZINC02203063

 MMsINC code: MMs01801371
Type: Neutral
Formula: C23H21NO4
SMILES:   o1c(ccc1\C=C/1\Oc2c(ccc(O)c2CN(Cc2ccccc2)C)C\1=O)C
InChI:   InChI=1/C23H21NO4/c1-15-8-9-17(27-15)12-21-22(26)18-10-11-20(25)19(23(18)28-21)14-24(2)13-16-6-4-3-5-7-16/h3-12,25H,13-14H2,1-2H3/b21-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.424 g/mol  logS: -5.89085  SlogP: 5.07462  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0763937  Sterimol/B1: 2.43396  Sterimol/B2: 5.31211  Sterimol/B3: 5.42
  Sterimol/B4: 6.8191  Sterimol/L: 17.7516 
 
 Surface and Volume Properties
  Accessible surface: 647.063  Positive charged surface: 409.299  Negative charged surface: 237.764  Volume: 363.375
  Hydrophobic surface: 578.607  Hydrophilic surface: 68.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01801372
IBS-ZINC02203063