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IBS-ZINC05427064

 MMsINC code: MMs01946492
Type: Neutral
Formula: C24H21NO3
SMILES:   o1nc(C)c(c1-c1ccc(OCc2ccccc2C)cc1O)-c1ccccc1
InChI:   InChI=1/C24H21NO3/c1-16-8-6-7-11-19(16)15-27-20-12-13-21(22(26)14-20)24-23(17(2)25-28-24)18-9-4-3-5-10-18/h3-14,26H,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.436 g/mol  logS: -7.09643  SlogP: 6.17644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262785  Sterimol/B1: 3.32974  Sterimol/B2: 3.53599  Sterimol/B3: 3.68893
  Sterimol/B4: 8.15323  Sterimol/L: 18.7017 
 
 Surface and Volume Properties
  Accessible surface: 644.198  Positive charged surface: 373.49  Negative charged surface: 270.708  Volume: 365
  Hydrophobic surface: 573.13  Hydrophilic surface: 71.068
 
 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: no related molecules available.