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CHEMBRIDGE-ZINC01154758

 MMsINC code: MMs00673628
Type: Tautomer
Formula: C27H31FN2O5
SMILES:   Fc1ccc(cc1)C\1N(CCCN2CCOCC2)C(=O)C(=O)/C/1=C(\O)/c1cc(C)c(OC
C)cc1
InChI:   InChI=1/C27H31FN2O5/c1-3-35-22-10-7-20(17-18(22)2)25(31)23-24(19-5-8-21(28)9-6-19)30(27(33)26(23)32)12-4-11-29-13-15-34-16-14-29/h5-10,17,24,31H,3-4,11-16H2,1-2H3/b25-23+/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.552 g/mol  logS: -5.08678  SlogP: 3.77232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0889967  Sterimol/B1: 3.00446  Sterimol/B2: 3.37022  Sterimol/B3: 6.03261
  Sterimol/B4: 9.31479  Sterimol/L: 21.7518 
 
 Surface and Volume Properties
  Accessible surface: 795.169  Positive charged surface: 544.861  Negative charged surface: 250.308  Volume: 456.375
  Hydrophobic surface: 672.971  Hydrophilic surface: 122.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs00673625
CHEMBRIDGE-ZINC01154758