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IBS-ZINC06664902

 MMsINC code: MMs01963961
Type: Tautomer
Formula: C22H21NO7
SMILES:   O(C)c1ccc(cc1)C(=O)C=1C(N(CCO)C(=O)C=1O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C22H21NO7/c1-29-16-9-7-14(8-10-16)19(25)17-18(23(11-12-24)21(27)20(17)26)13-3-5-15(6-4-13)22(28)30-2/h3-10,18,24,26H,11-12H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.41 g/mol  logS: -4.09217  SlogP: 2.1479  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178245  Sterimol/B1: 2.6204  Sterimol/B2: 3.29435  Sterimol/B3: 6.94963
  Sterimol/B4: 7.99833  Sterimol/L: 17.9645 
 
 Surface and Volume Properties
  Accessible surface: 675.479  Positive charged surface: 457.907  Negative charged surface: 217.572  Volume: 378
  Hydrophobic surface: 479.523  Hydrophilic surface: 195.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01963960
IBS-ZINC06664902