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ASINEX-ZINC03984536

 MMsINC code: MMs00295000
Type: Tautomer
Formula: C17H21NO6
SMILES:   O(C)c1cc(ccc1OC)C1N(CCOC)C(=O)C(=O)C1C(=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/h5-6,9,14-15H,7-8H2,1-4H3/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.356 g/mol  logS: -2.2438  SlogP: 1.1033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278142  Sterimol/B1: 2.35298  Sterimol/B2: 3.97222  Sterimol/B3: 6.10227
  Sterimol/B4: 7.82244  Sterimol/L: 15.0397 
 
 Surface and Volume Properties
  Accessible surface: 566.045  Positive charged surface: 432.41  Negative charged surface: 133.634  Volume: 314.25
  Hydrophobic surface: 445.402  Hydrophilic surface: 120.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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:


MMs00294999
ASINEX-ZINC03984536