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IBS-ZINC05093678

 MMsINC code: MMs01922289
Type: Ionized
Formula: C27H31FNO+
SMILES:   Fc1ccc(cc1)C1(O)C(CCC)C([NH2+]C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H30FNO/c1-3-10-24-26(21-13-8-5-9-14-21)29-25(20-11-6-4-7-12-20)19(2)27(24,30)22-15-17-23(28)18-16-22/h4-9,11-19,24-26,29-30H,3,10H2,1-2H3/p+1/t19-,24-,25-,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.549 g/mol  logS: -6.71559  SlogP: 5.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240812  Sterimol/B1: 2.5325  Sterimol/B2: 6.20588  Sterimol/B3: 7.22026
  Sterimol/B4: 7.85436  Sterimol/L: 15.328 
 
 Surface and Volume Properties
  Accessible surface: 673.247  Positive charged surface: 404.625  Negative charged surface: 268.622  Volume: 422.875
  Hydrophobic surface: 611.467  Hydrophilic surface: 61.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01922288
IBS-ZINC05093678