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OTAVA-ZINC06143477

 MMsINC code: MMs02605889
Type: Tautomer
Formula: C26H29FN2O4
SMILES:   Fc1ccc(cc1)C1N(CCCN2CCOCC2)C(=O)C(O)=C1C(=O)c1cc(ccc1C)C
InChI:   InChI=1/C26H29FN2O4/c1-17-4-5-18(2)21(16-17)24(30)22-23(19-6-8-20(27)9-7-19)29(26(32)25(22)31)11-3-10-28-12-14-33-15-13-28/h4-9,16,23,31H,3,10-15H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.526 g/mol  logS: -5.49656  SlogP: 3.83864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115097  Sterimol/B1: 2.04136  Sterimol/B2: 3.75757  Sterimol/B3: 4.74061
  Sterimol/B4: 9.16515  Sterimol/L: 16.3609 
 
 Surface and Volume Properties
  Accessible surface: 665.638  Positive charged surface: 450.917  Negative charged surface: 214.721  Volume: 430.75
  Hydrophobic surface: 542.874  Hydrophilic surface: 122.764
 
 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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Parent related molecule:


MMs02605888
OTAVA-ZINC06143477