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OTAVA-ZINC06143477

 MMsINC code: MMs02605897
Type: Ionized
Formula: C26H30FN2O4+
SMILES:   Fc1ccc(cc1)C\1N(CCC[NH+]2CCOCC2)C(=O)C(=O)/C/1=C(\O)/c1cc(cc
c1C)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/h4-9,16,23,30H,3,10-15H2,1-2H3/p+1/b24-22+/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.534 g/mol  logS: -5.47217  SlogP: 2.26494  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0926737  Sterimol/B1: 2.44507  Sterimol/B2: 4.21758  Sterimol/B3: 4.5967
  Sterimol/B4: 8.77112  Sterimol/L: 19.6186 
 
 Surface and Volume Properties
  Accessible surface: 724.124  Positive charged surface: 487.774  Negative charged surface: 236.35  Volume: 439.25
  Hydrophobic surface: 597.534  Hydrophilic surface: 126.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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