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ASINEX-ZINC00778980

 MMsINC code: MMs00158864
Type: Tautomer
Formula: C21H21NO5
SMILES:   Oc1cc(ccc1)C\1N(CC(O)C)C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C
InChI:   InChI=1/C21H21NO5/c1-12-6-8-14(9-7-12)19(25)17-18(15-4-3-5-16(24)10-15)22(11-13(2)23)21(27)20(17)26/h3-10,13,18,23-25H,11H2,1-2H3/b19-17-/t13-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.401 g/mol  logS: -4.09924  SlogP: 2.59862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.281074  Sterimol/B1: 2.57532  Sterimol/B2: 3.86764  Sterimol/B3: 6.88363
  Sterimol/B4: 7.46512  Sterimol/L: 14.1547 
 
 Surface and Volume Properties
  Accessible surface: 583.153  Positive charged surface: 364.828  Negative charged surface: 218.325  Volume: 343.625
  Hydrophobic surface: 378.619  Hydrophilic surface: 204.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1
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Parent related molecule:


MMs00158862
ASINEX-ZINC00778980