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ASINEX-ZINC04535638

 MMsINC code: MMs00349279
Type: Tautomer
Formula: C17H22N2O5
SMILES:   O(C)c1ccc(cc1)C\1N(CCNCCO)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C17H22N2O5/c1-11(21)14-15(12-3-5-13(24-2)6-4-12)19(17(23)16(14)22)9-7-18-8-10-20/h3-6,15,18,20-21H,7-10H2,1-2H3/b14-11+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.372 g/mol  logS: -1.71684  SlogP: 0.657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125185  Sterimol/B1: 2.2906  Sterimol/B2: 3.99595  Sterimol/B3: 4.51963
  Sterimol/B4: 10.5724  Sterimol/L: 14.4853 
 
 Surface and Volume Properties
  Accessible surface: 592.982  Positive charged surface: 409.436  Negative charged surface: 183.546  Volume: 317.25
  Hydrophobic surface: 417.557  Hydrophilic surface: 175.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs00349275
ASINEX-ZINC04535638