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NIH-ZINC02454774

 MMsINC code: MMs02523764
Type: Tautomer
Formula: C19H23NO5
SMILES:   Oc1ccc(cc1)C1\C(=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/h7-10,15,17,21,23H,3,5-6H2,1-2,4H3/b19-16+/t15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.395 g/mol  logS: -3.162  SlogP: 3.4494  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.267417  Sterimol/B1: 2.50449  Sterimol/B2: 6.16543  Sterimol/B3: 6.47078
  Sterimol/B4: 6.74454  Sterimol/L: 13.8907 
 
 Surface and Volume Properties
  Accessible surface: 577.914  Positive charged surface: 393.485  Negative charged surface: 184.429  Volume: 332.875
  Hydrophobic surface: 397.897  Hydrophilic surface: 180.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs02523762
NIH-ZINC02454774