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CHEMDIV-ZINC01999817

 MMsINC code: MMs00869651
Type: Neutral
Formula: C22H26N2O5
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NC)=CC=3)C(NC(=O)C)CCc2cc1OC
InChI:   InChI=1/C22H26N2O5/c1-12(25)24-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-17(23-2)18(26)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,26)(H,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -3.92447  SlogP: 2.15907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.264685  Sterimol/B1: 2.41741  Sterimol/B2: 2.56891  Sterimol/B3: 6.81649
  Sterimol/B4: 9.4302  Sterimol/L: 15.8948 
 
 Surface and Volume Properties
  Accessible surface: 635.747  Positive charged surface: 502.271  Negative charged surface: 133.476  Volume: 380
  Hydrophobic surface: 520.5  Hydrophilic surface: 115.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.