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NCID-ZINC05053219

 MMsINC code: MMs02434514
Type: Neutral
Formula: C33H47NO7
SMILES:   O1c2c(OC1)cc1CCN3C4(C(c1c2)C(OC(=O)CCCCCCCCCCCC(OCC)=O)C(OC)
=C4)CCC3
InChI:   InChI=1/C33H47NO7/c1-3-38-29(35)14-11-9-7-5-4-6-8-10-12-15-30(36)41-32-28(37-2)22-33-17-13-18-34(33)19-16-24-20-26-27(40-23-39-26)21-25(24)31(32)33/h20-22,31-32H,3-19,23H2,1-2H3/t31-,32+,33-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 569.739 g/mol  logS: -7.54225  SlogP: 6.19947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0167556  Sterimol/B1: 3.54795  Sterimol/B2: 4.11715  Sterimol/B3: 7.02122
  Sterimol/B4: 7.24556  Sterimol/L: 30.1535 
 
 Surface and Volume Properties
  Accessible surface: 989.581  Positive charged surface: 779.235  Negative charged surface: 210.346  Volume: 568.875
  Hydrophobic surface: 834.426  Hydrophilic surface: 155.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02434515
NCID-ZINC05053219