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NCID-ZINC01642065

 MMsINC code: MMs02283999
Type: Neutral
Formula: C26H25NO6
SMILES:   O=C1N(C(COC(=O)C)(COC(=O)C)C)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc
3
InChI:   InChI=1/C26H25NO6/c1-14(28)32-12-26(3,13-33-15(2)29)27-24(30)22-20-16-8-4-5-9-17(16)21(23(22)25(27)31)19-11-7-6-10-18(19)20/h4-11,20-23H,12-13H2,1-3H3/t20-,21+,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.487 g/mol  logS: -4.51716  SlogP: 2.7635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240642  Sterimol/B1: 2.06736  Sterimol/B2: 3.85206  Sterimol/B3: 7.03098
  Sterimol/B4: 8.64202  Sterimol/L: 15.4736 
 
 Surface and Volume Properties
  Accessible surface: 708.842  Positive charged surface: 416.311  Negative charged surface: 292.531  Volume: 409.875
  Hydrophobic surface: 575.433  Hydrophilic surface: 133.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.