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NCID-ZINC05432915

 MMsINC code: MMs02461658
Type: Neutral
Formula: C29H36N2O9
SMILES:   O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)cc
c3)c2O)C(NCC)C
InChI:   InChI=1/C29H36N2O9/c1-5-31-13(3)29(37)10-15-21(18(11-29)40-19-9-16(30)24(32)12(2)39-19)28(36)23-22(26(15)34)25(33)14-7-6-8-17(38-4)20(14)27(23)35/h6-8,12-13,16,18-19,24,31-32,34,36-37H,5,9-11,30H2,1-4H3/t12-,13+,16-,18+,19+,24+,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.612 g/mol  logS: -4.12215  SlogP: 1.53337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337624  Sterimol/B1: 2.16046  Sterimol/B2: 3.31492  Sterimol/B3: 3.39335
  Sterimol/B4: 14.7983  Sterimol/L: 17.6899 
 
 Surface and Volume Properties
  Accessible surface: 819.386  Positive charged surface: 600.984  Negative charged surface: 218.401  Volume: 508.125
  Hydrophobic surface: 516.563  Hydrophilic surface: 302.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02461659
NCID-ZINC05432915