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IBS-ZINC02221381

 MMsINC code: MMs01807220
Type: Neutral
Formula: C28H31NO6
SMILES:   O1c2cc(ccc2OC1)C(CCN(Cc1cc(OC)c(OC)cc1)C(=O)C)c1ccccc1OC
InChI:   InChI=1/C28H31NO6/c1-19(30)29(17-20-9-11-25(32-3)27(15-20)33-4)14-13-22(23-7-5-6-8-24(23)31-2)21-10-12-26-28(16-21)35-18-34-26/h5-12,15-16,22H,13-14,17-18H2,1-4H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.557 g/mol  logS: -5.21222  SlogP: 5.2782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13592  Sterimol/B1: 2.53024  Sterimol/B2: 2.67479  Sterimol/B3: 7.32818
  Sterimol/B4: 8.7746  Sterimol/L: 18.5258 
 
 Surface and Volume Properties
  Accessible surface: 786.263  Positive charged surface: 579.335  Negative charged surface: 206.928  Volume: 463.75
  Hydrophobic surface: 681.393  Hydrophilic surface: 104.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.