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PUBCHEM-ZINC06381034

 MMsINC code: MMs03695233
Type: Tautomer
Formula: C24H28N2O5
SMILES:   O(CC)c1cc(ccc1)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(/O)\c1ccc(OC)cc
1
InChI:   InChI=1/C24H28N2O5/c1-5-31-19-8-6-7-17(15-19)21-20(22(27)16-9-11-18(30-4)12-10-16)23(28)24(29)26(21)14-13-25(2)3/h6-12,15,21,27H,5,13-14H2,1-4H3/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.18846  SlogP: 3.1727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.318212  Sterimol/B1: 2.1179  Sterimol/B2: 5.10075  Sterimol/B3: 6.45091
  Sterimol/B4: 9.82635  Sterimol/L: 14.3429 
 
 Surface and Volume Properties
  Accessible surface: 677.509  Positive charged surface: 495.197  Negative charged surface: 182.311  Volume: 412
  Hydrophobic surface: 527.288  Hydrophilic surface: 150.221
 
 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:


MMs03695229
PUBCHEM-ZINC06381034