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CHEMBRIDGE-ZINC01166015

 MMsINC code: MMs00677877
Type: Ionized
Formula: C21H21F2N2O3+
SMILES:   Fc1ccc(cc1)C1N(CC[NH+](C)C)C(=O)C(=O)C1C(=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/h3-10,17-18H,11-12H2,1-2H3/p+1/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.406 g/mol  logS: -4.2244  SlogP: 1.1563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135139  Sterimol/B1: 2.24337  Sterimol/B2: 3.16606  Sterimol/B3: 5.72207
  Sterimol/B4: 10.3445  Sterimol/L: 16.8163 
 
 Surface and Volume Properties
  Accessible surface: 639.25  Positive charged surface: 369.681  Negative charged surface: 269.569  Volume: 358.5
  Hydrophobic surface: 495.437  Hydrophilic surface: 143.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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