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CHEMBRIDGE-ZINC01764610

 MMsINC code: MMs00695709
Type: Ionized
Formula: C21H21F2N2O3+
SMILES:   Fc1ccccc1C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1ccc(F)cc1
InChI:   InChI=1/C21H20F2N2O3/c1-24(2)11-12-25-18(15-5-3-4-6-16(15)23)17(20(27)21(25)28)19(26)13-7-9-14(22)10-8-13/h3-10,18,26H,11-12H2,1-2H3/p+1/b19-17-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.406 g/mol  logS: -4.32606  SlogP: 1.6265  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.180978  Sterimol/B1: 3.01576  Sterimol/B2: 4.23884  Sterimol/B3: 6.47505
  Sterimol/B4: 6.94457  Sterimol/L: 14.8322 
 
 Surface and Volume Properties
  Accessible surface: 594.145  Positive charged surface: 383.75  Negative charged surface: 210.395  Volume: 358.125
  Hydrophobic surface: 420.432  Hydrophilic surface: 173.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00695703
CHEMBRIDGE-ZINC01764610