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BACHEM-ZINC02560715

 MMsINC code: MMs00483844
Type: Neutral
Formula: C23H25NO6
SMILES:   O(C(C)(C)C)C(=O)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C23H25NO6/c1-23(2,3)30-21(27)19(12-20(25)26)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,25,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.454 g/mol  logS: -5.3602  SlogP: 3.7101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494905  Sterimol/B1: 2.53141  Sterimol/B2: 5.00335  Sterimol/B3: 5.10056
  Sterimol/B4: 6.23185  Sterimol/L: 19.4605 
 
 Surface and Volume Properties
  Accessible surface: 691.001  Positive charged surface: 418.304  Negative charged surface: 263.791  Volume: 387.875
  Hydrophobic surface: 512.249  Hydrophilic surface: 178.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00483845
BACHEM-ZINC02560715