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PUBCHEM-ZINC05141610

 MMsINC code: MMs03213250
Type: Neutral
Formula: C18H20FN3O5
SMILES:   Fc1cc2c3[N+]([O-])(C=C(C(O)=O)C2=O)C(COc3c1N1CCN(CC1)C)C
InChI:   InChI=1/C18H20FN3O5/c1-10-9-27-17-14(21-5-3-20(2)4-6-21)13(19)7-11-15(17)22(10,26)8-12(16(11)23)18(24)25/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.372 g/mol  logS: -3.17288  SlogP: 1.3283  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0747142  Sterimol/B1: 2.36346  Sterimol/B2: 2.86778  Sterimol/B3: 5.32725
  Sterimol/B4: 6.83267  Sterimol/L: 16.7331 
 
 Surface and Volume Properties
  Accessible surface: 561.899  Positive charged surface: 400.123  Negative charged surface: 161.776  Volume: 326.75
  Hydrophobic surface: 366.035  Hydrophilic surface: 195.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.