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CHEMBLOCK-ZINC04689747

 MMsINC code: MMs00569539
Type: Neutral
Formula: C26H27NO3
SMILES:   OC(=O)CC(NC(=O)c1ccc(cc1)-c1ccccc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C26H27NO3/c1-26(2,3)22-15-13-20(14-16-22)23(17-24(28)29)27-25(30)21-11-9-19(10-12-21)18-7-5-4-6-8-18/h4-16,23H,17H2,1-3H3,(H,27,30)(H,28,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.506 g/mol  logS: -7.62263  SlogP: 5.6924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419996  Sterimol/B1: 2.16539  Sterimol/B2: 2.80917  Sterimol/B3: 5.38014
  Sterimol/B4: 8.73544  Sterimol/L: 20.2885 
 
 Surface and Volume Properties
  Accessible surface: 706.888  Positive charged surface: 390.992  Negative charged surface: 305.083  Volume: 407.25
  Hydrophobic surface: 538.99  Hydrophilic surface: 167.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00569540
CHEMBLOCK-ZINC04689747