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CHEMDIV-ZINC03670197

 MMsINC code: MMs00916443
Type: Neutral
Formula: C20H21F2N3O4
SMILES:   Fc1cccc(F)c1N1C(O)(c2c(NC1=O)cccc2)C(=O)NCCCOCC
InChI:   InChI=1/C20H21F2N3O4/c1-2-29-12-6-11-23-18(26)20(28)13-7-3-4-10-16(13)24-19(27)25(20)17-14(21)8-5-9-15(17)22/h3-5,7-10,28H,2,6,11-12H2,1H3,(H,23,26)(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.401 g/mol  logS: -4.55603  SlogP: 3.0163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117394  Sterimol/B1: 3.45813  Sterimol/B2: 5.00471  Sterimol/B3: 7.12989
  Sterimol/B4: 7.1626  Sterimol/L: 16.2404 
 
 Surface and Volume Properties
  Accessible surface: 642.448  Positive charged surface: 399.917  Negative charged surface: 242.531  Volume: 357.875
  Hydrophobic surface: 507.382  Hydrophilic surface: 135.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.