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ASINEX-ZINC00785993

 MMsINC code: MMs00163801
Type: Tautomer
Formula: C21H20N2O6
SMILES:   O(C)c1ccc(cc1)/C(/O)=C/1\C(N(CCCC(O)=O)C(=O)C\1=O)c1ncccc1
InChI:   InChI=1/C21H20N2O6/c1-29-14-9-7-13(8-10-14)19(26)17-18(15-5-2-3-11-22-15)23(21(28)20(17)27)12-4-6-16(24)25/h2-3,5,7-11,18,26H,4,6,12H2,1H3,(H,24,25)/b19-17+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.399 g/mol  logS: -2.88729  SlogP: 2.4722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0817708  Sterimol/B1: 2.80115  Sterimol/B2: 4.80661  Sterimol/B3: 5.17038
  Sterimol/B4: 5.88712  Sterimol/L: 19.1967 
 
 Surface and Volume Properties
  Accessible surface: 638.001  Positive charged surface: 414.801  Negative charged surface: 223.2  Volume: 359.375
  Hydrophobic surface: 441.071  Hydrophilic surface: 196.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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:


MMs00163797
ASINEX-ZINC00785993