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ASINEX-ZINC03984535

 MMsINC code: MMs00294998
Type: Tautomer
Formula: C17H21NO6
SMILES:   O(C)c1cc(ccc1OC)C\1N(CCOC)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C17H21NO6/c1-10(19)14-15(18(7-8-22-2)17(21)16(14)20)11-5-6-12(23-3)13(9-11)24-4/h5-6,9,15,19H,7-8H2,1-4H3/b14-10+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.356 g/mol  logS: -2.34546  SlogP: 1.7301  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.403861  Sterimol/B1: 1.98207  Sterimol/B2: 4.75093  Sterimol/B3: 5.33046
  Sterimol/B4: 9.37731  Sterimol/L: 13.9561 
 
 Surface and Volume Properties
  Accessible surface: 576.646  Positive charged surface: 429.834  Negative charged surface: 146.812  Volume: 312.5
  Hydrophobic surface: 465.074  Hydrophilic surface: 111.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00294995
ASINEX-ZINC03984535