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PUBCHEM-ZINC06620925

 MMsINC code: MMs03823872
Type: Tautomer
Formula: C24H27NO5
SMILES:   O(CCC)c1cc(ccc1)/C(/O)=C/1\C(N(CCOC)C(=O)C\1=O)c1ccc(cc1)C
InChI:   InChI=1/C24H27NO5/c1-4-13-30-19-7-5-6-18(15-19)22(26)20-21(17-10-8-16(2)9-11-17)25(12-14-29-3)24(28)23(20)27/h5-11,15,21,26H,4,12-14H2,1-3H3/b22-20+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -5.05852  SlogP: 3.94742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107382  Sterimol/B1: 4.16504  Sterimol/B2: 5.38756  Sterimol/B3: 5.69957
  Sterimol/B4: 6.36405  Sterimol/L: 18.0495 
 
 Surface and Volume Properties
  Accessible surface: 694.626  Positive charged surface: 477.501  Negative charged surface: 217.125  Volume: 400.125
  Hydrophobic surface: 581.468  Hydrophilic surface: 113.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs03823869
PUBCHEM-ZINC06620925