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NIH-ZINC02454774

 MMsINC code: MMs02523763
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/h7-10,17,21-22H,5-6H2,1-4H3/b18-15+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.395 g/mol  logS: -3.43206  SlogP: 3.5935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144931  Sterimol/B1: 2.43476  Sterimol/B2: 4.94482  Sterimol/B3: 6.22491
  Sterimol/B4: 6.91742  Sterimol/L: 15.5375 
 
 Surface and Volume Properties
  Accessible surface: 586.079  Positive charged surface: 422.103  Negative charged surface: 163.976  Volume: 334.875
  Hydrophobic surface: 441.029  Hydrophilic surface: 145.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs02523762
NIH-ZINC02454774