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CHEMBRIDGE-ZINC04011390

 MMsINC code: MMs00759033
Type: Ionized
Formula: C25H27FNO+
SMILES:   Fc1ccc(cc1)C1(O)CC([NH2+]C(C1CC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H26FNO/c1-2-22-24(19-11-7-4-8-12-19)27-23(18-9-5-3-6-10-18)17-25(22,28)20-13-15-21(26)16-14-20/h3-16,22-24,27-28H,2,17H2,1H3/p+1/t22-,23+,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.495 g/mol  logS: -5.9986  SlogP: 4.9917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203407  Sterimol/B1: 2.53677  Sterimol/B2: 5.94938  Sterimol/B3: 6.46326
  Sterimol/B4: 7.78917  Sterimol/L: 15.0185 
 
 Surface and Volume Properties
  Accessible surface: 641.558  Positive charged surface: 374.599  Negative charged surface: 266.959  Volume: 388.5
  Hydrophobic surface: 584.465  Hydrophilic surface: 57.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00759032
CHEMBRIDGE-ZINC04011390