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ASINEX-ZINC00785993

 MMsINC code: MMs00163803
Type: Ionized
Formula: C21H19N2O6-
SMILES:   O(C)c1ccc(cc1)/C(/O)=C\1/C(N(CCCC(=O)[O-])C(=O)C/1=O)c1ncccc
1
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)/p-1/b19-17-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.391 g/mol  logS: -3.14774  SlogP: 1.1375  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155327  Sterimol/B1: 3.01607  Sterimol/B2: 3.64692  Sterimol/B3: 5.65833
  Sterimol/B4: 7.84449  Sterimol/L: 16.2628 
 
 Surface and Volume Properties
  Accessible surface: 618.172  Positive charged surface: 385.658  Negative charged surface: 232.514  Volume: 358.875
  Hydrophobic surface: 398.2  Hydrophilic surface: 219.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  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