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IBS-ZINC02286783

 MMsINC code: MMs01824107
Type: Neutral
Formula: C23H18FN3O5
SMILES:   Fc1ccc(cc1)CN1C(=O)\C(=C\c2c3c([nH]c2C(OCC)=O)cccc3)\C(=O)NC
1=O
InChI:   InChI=1/C23H18FN3O5/c1-2-32-22(30)19-16(15-5-3-4-6-18(15)25-19)11-17-20(28)26-23(31)27(21(17)29)12-13-7-9-14(24)10-8-13/h3-11,25H,2,12H2,1H3,(H,26,28,31)/b17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.411 g/mol  logS: -5.91975  SlogP: 3.4121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708182  Sterimol/B1: 2.54656  Sterimol/B2: 3.16574  Sterimol/B3: 4.32465
  Sterimol/B4: 11.6724  Sterimol/L: 15.5763 
 
 Surface and Volume Properties
  Accessible surface: 685.189  Positive charged surface: 399.615  Negative charged surface: 283.266  Volume: 383.125
  Hydrophobic surface: 488.475  Hydrophilic surface: 196.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.