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NIH-ZINC04039392

 MMsINC code: MMs02528357
Type: Tautomer
Formula: C25H29NO7
SMILES:   O(C)c1cc(ccc1O)C\1N(CCCOC)C(=O)C(=O)/C/1=C(\O)/c1ccc(OC(C)C)
cc1
InChI:   InChI=1/C25H29NO7/c1-15(2)33-18-9-6-16(7-10-18)23(28)21-22(17-8-11-19(27)20(14-17)32-4)26(12-5-13-31-3)25(30)24(21)29/h6-11,14-15,22,27-28H,5,12-13H2,1-4H3/b23-21+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.507 g/mol  logS: -4.60024  SlogP: 3.7417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.066638  Sterimol/B1: 3.29328  Sterimol/B2: 3.91279  Sterimol/B3: 4.73951
  Sterimol/B4: 8.35793  Sterimol/L: 20.018 
 
 Surface and Volume Properties
  Accessible surface: 760.114  Positive charged surface: 545.082  Negative charged surface: 215.032  Volume: 433.25
  Hydrophobic surface: 564.606  Hydrophilic surface: 195.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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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Parent related molecule:


MMs02528353
NIH-ZINC04039392