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CHEMBRIDGE-ZINC01162339

 MMsINC code: MMs00676404
Type: Ionized
Formula: C23H23F2N2O4+
SMILES:   Fc1ccccc1C1N(CC[NH+]2CCOCC2)C(=O)C(O)=C1C(=O)c1ccc(F)cc1
InChI:   InChI=1/C23H22F2N2O4/c24-16-7-5-15(6-8-16)21(28)19-20(17-3-1-2-4-18(17)25)27(23(30)22(19)29)10-9-26-11-13-31-14-12-26/h1-8,20,29H,9-14H2/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.443 g/mol  logS: -4.61754  SlogP: 1.5537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.202326  Sterimol/B1: 2.6268  Sterimol/B2: 4.76647  Sterimol/B3: 5.52972
  Sterimol/B4: 9.83301  Sterimol/L: 15.7967 
 
 Surface and Volume Properties
  Accessible surface: 674.547  Positive charged surface: 414.745  Negative charged surface: 259.802  Volume: 390.625
  Hydrophobic surface: 534.09  Hydrophilic surface: 140.457
 
 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:


MMs00676399
CHEMBRIDGE-ZINC01162339