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PUBCHEM-ZINC05978845

 MMsINC code: MMs03474188
Type: Tautomer
Formula: C22H24N2O5
SMILES:   O(CCC)c1cc(ccc1)C\1N(CCOC)C(=O)C(=O)/C/1=C(/O)\c1ccncc1
InChI:   InChI=1/C22H24N2O5/c1-3-12-29-17-6-4-5-16(14-17)19-18(20(25)15-7-9-23-10-8-15)21(26)22(27)24(19)11-13-28-2/h4-10,14,19,25H,3,11-13H2,1-2H3/b20-18-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -3.32646  SlogP: 3.034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151453  Sterimol/B1: 3.86489  Sterimol/B2: 4.14241  Sterimol/B3: 4.19311
  Sterimol/B4: 7.77057  Sterimol/L: 15.5946 
 
 Surface and Volume Properties
  Accessible surface: 627.58  Positive charged surface: 460.201  Negative charged surface: 167.38  Volume: 380.125
  Hydrophobic surface: 471.81  Hydrophilic surface: 155.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03474185
PUBCHEM-ZINC05978845