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PUBCHEM-ZINC03766486

 MMsINC code: MMs03074944
Type: Tautomer
Formula: C22H24N2O6
SMILES:   O(C)c1ccc(cc1)/C(/O)=C/1\C(N(CCNCCO)C(=O)C\1=O)c1ccc(O)cc1
InChI:   InChI=1/C22H24N2O6/c1-30-17-8-4-15(5-9-17)20(27)18-19(14-2-6-16(26)7-3-14)24(22(29)21(18)28)12-10-23-11-13-25/h2-9,19,23,25-27H,10-13H2,1H3/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -3.11543  SlogP: 1.4999  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0584078  Sterimol/B1: 3.12394  Sterimol/B2: 3.437  Sterimol/B3: 4.4553
  Sterimol/B4: 7.79225  Sterimol/L: 20.0236 
 
 Surface and Volume Properties
  Accessible surface: 676.382  Positive charged surface: 467.08  Negative charged surface: 209.302  Volume: 380.625
  Hydrophobic surface: 459.254  Hydrophilic surface: 217.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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:


MMs03074940
PUBCHEM-ZINC03766486