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CHEMDIV-ZINC04095394

 MMsINC code: MMs00925731
Type: Tautomer
Formula: C21H21NO5
SMILES:   O(C)c1cc(ccc1)C\1N(CC(O)C)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C21H21NO5/c1-13(23)12-22-18(15-9-6-10-16(11-15)27-2)17(20(25)21(22)26)19(24)14-7-4-3-5-8-14/h3-11,13,18,23-24H,12H2,1-2H3/b19-17+/t13-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.401 g/mol  logS: -4.03765  SlogP: 2.5932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155468  Sterimol/B1: 2.87265  Sterimol/B2: 3.24537  Sterimol/B3: 5.20458
  Sterimol/B4: 10.5093  Sterimol/L: 15.0128 
 
 Surface and Volume Properties
  Accessible surface: 616.74  Positive charged surface: 399.592  Negative charged surface: 217.148  Volume: 347.625
  Hydrophobic surface: 461.526  Hydrophilic surface: 155.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00925728
CHEMDIV-ZINC04095394