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ASINEX-ZINC00044860

 MMsINC code: MMs00063767
Type: Tautomer
Formula: C19H23NO5
SMILES:   Oc1ccc(cc1)C1C(C(OCC)=O)C(=NC(C)=C1C(OCC)=O)C
InChI:   InChI=1/C19H23NO5/c1-5-24-18(22)15-11(3)20-12(4)16(19(23)25-6-2)17(15)13-7-9-14(21)10-8-13/h7-10,15,17,21H,5-6H2,1-4H3/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.395 g/mol  logS: -3.3304  SlogP: 2.9667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268527  Sterimol/B1: 2.38597  Sterimol/B2: 2.95725  Sterimol/B3: 6.67307
  Sterimol/B4: 9.63279  Sterimol/L: 14.2237 
 
 Surface and Volume Properties
  Accessible surface: 613.899  Positive charged surface: 423.601  Negative charged surface: 190.298  Volume: 332.75
  Hydrophobic surface: 471.608  Hydrophilic surface: 142.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00063766
ASINEX-ZINC00044860