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NCID-ZINC04972967

 MMsINC code: MMs02421805
Type: Tautomer
Formula: C23H29NO8
SMILES:   Oc1ccc(cc1)C1C(C(OCCCC)=O)C(=O)C(=C(O)N)C(=O)C1C(OCCCC)=O
InChI:   InChI=1/C23H29NO8/c1-3-5-11-31-22(29)16-15(13-7-9-14(25)10-8-13)17(23(30)32-12-6-4-2)20(27)18(19(16)26)21(24)28/h7-10,15-17,25,28H,3-6,11-12,24H2,1-2H3/b21-18-/t15-,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.484 g/mol  logS: -4.09857  SlogP: 2.2749  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13833  Sterimol/B1: 2.40987  Sterimol/B2: 4.21476  Sterimol/B3: 5.59838
  Sterimol/B4: 11.3989  Sterimol/L: 19.4317 
 
 Surface and Volume Properties
  Accessible surface: 752.868  Positive charged surface: 539.378  Negative charged surface: 213.49  Volume: 409.875
  Hydrophobic surface: 478.69  Hydrophilic surface: 274.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02421803
NCID-ZINC04972967