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CHEMBRIDGE-ZINC01166015

 MMsINC code: MMs00677880
Type: Ionized
Formula: C21H21F2N2O3+
SMILES:   Fc1ccc(cc1)C\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(13-3-7-15(22)8-4-13)17(20(27)21(25)28)19(26)14-5-9-16(23)10-6-14/h3-10,18,26H,11-12H2,1-2H3/p+1/b19-17-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8538 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: 0.274889  Sterimol/B1: 3.02928  Sterimol/B2: 5.3621  Sterimol/B3: 5.68668
  Sterimol/B4: 7.6247  Sterimol/L: 14.6855 
 
 Surface and Volume Properties
  Accessible surface: 620.168  Positive charged surface: 389.768  Negative charged surface: 230.4  Volume: 359.75
  Hydrophobic surface: 445.028  Hydrophilic surface: 175.14
 
 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:


MMs00677873
CHEMBRIDGE-ZINC01166015