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CHEMBRIDGE-ZINC04011391

 MMsINC code: MMs00759035
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2918 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: 0.248066  Sterimol/B1: 2.26853  Sterimol/B2: 5.93861  Sterimol/B3: 6.15914
  Sterimol/B4: 6.90547  Sterimol/L: 14.8018 
 
 Surface and Volume Properties
  Accessible surface: 641.925  Positive charged surface: 375.344  Negative charged surface: 266.581  Volume: 389.375
  Hydrophobic surface: 589.924  Hydrophilic surface: 52.001
 
 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:


MMs00759034
CHEMBRIDGE-ZINC04011391