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IBS-ZINC05450783

 MMsINC code: MMs01947526
Type: Neutral
Formula: C24H21NO4
SMILES:   o1ncc(-c2ccccc2OC)c1-c1ccc(OCc2ccc(cc2)C)cc1O
InChI:   InChI=1/C24H21NO4/c1-16-7-9-17(10-8-16)15-28-18-11-12-20(22(26)13-18)24-21(14-25-29-24)19-5-3-4-6-23(19)27-2/h3-14,26H,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.435 g/mol  logS: -6.83342  SlogP: 5.87662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886718  Sterimol/B1: 4.20093  Sterimol/B2: 5.11836  Sterimol/B3: 5.33126
  Sterimol/B4: 6.26335  Sterimol/L: 18.4166 
 
 Surface and Volume Properties
  Accessible surface: 671.035  Positive charged surface: 426.61  Negative charged surface: 244.426  Volume: 373
  Hydrophobic surface: 589.481  Hydrophilic surface: 81.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.