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SIAL-ZINC05402370

 MMsINC code: MMs03932292
Type: Tautomer
Formula: C30H33N3O6
SMILES:   O(C(=O)C1C(C(C(OCCOC)=O)C(N=C1C)=C)c1cn(nc1-c1ccccc1)-c1cccc
c1)CCOC
InChI:   InChI=1/C30H33N3O6/c1-20-25(29(34)38-17-15-36-3)27(26(21(2)31-20)30(35)39-18-16-37-4)24-19-33(23-13-9-6-10-14-23)32-28(24)22-11-7-5-8-12-22/h5-14,19,25-27H,1,15-18H2,2-4H3/t25-,26+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.609 g/mol  logS: -5.60224  SlogP: 4.2227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140366  Sterimol/B1: 2.70953  Sterimol/B2: 3.96116  Sterimol/B3: 6.53158
  Sterimol/B4: 11.0261  Sterimol/L: 17.3664 
 
 Surface and Volume Properties
  Accessible surface: 834.857  Positive charged surface: 586.145  Negative charged surface: 248.712  Volume: 513.125
  Hydrophobic surface: 754.341  Hydrophilic surface: 80.516
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03932291
SIAL-ZINC05402370