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CHEMBLOCK-ZINC04632223

 MMsINC code: MMs00567310
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1134 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: 0.11114  Sterimol/B1: 2.51859  Sterimol/B2: 3.48426  Sterimol/B3: 5.75747
  Sterimol/B4: 7.59865  Sterimol/L: 18.3076 
 
 Surface and Volume Properties
  Accessible surface: 659.211  Positive charged surface: 419.705  Negative charged surface: 239.505  Volume: 363.75
  Hydrophobic surface: 446.315  Hydrophilic surface: 212.896
 
 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:


MMs00567307
CHEMBLOCK-ZINC04632223