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CHEMBLOCK-ZINC04632222

 MMsINC code: MMs00567301
Type: Tautomer
Formula: C21H21FN2O5
SMILES:   Fc1ccc(cc1)/C(/O)=C\1/C(N(CCNCCO)C(=O)C/1=O)c1cc(O)ccc1
InChI:   InChI=1/C21H21FN2O5/c22-15-6-4-13(5-7-15)19(27)17-18(14-2-1-3-16(26)12-14)24(21(29)20(17)28)10-8-23-9-11-25/h1-7,12,18,23,25-27H,8-11H2/b19-17-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.406 g/mol  logS: -3.36003  SlogP: 1.6304  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13895  Sterimol/B1: 2.46614  Sterimol/B2: 4.20564  Sterimol/B3: 6.74169
  Sterimol/B4: 7.20303  Sterimol/L: 15.1348 
 
 Surface and Volume Properties
  Accessible surface: 611.513  Positive charged surface: 384.252  Negative charged surface: 227.261  Volume: 361.5
  Hydrophobic surface: 383.335  Hydrophilic surface: 228.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs00567299
CHEMBLOCK-ZINC04632222