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PUBCHEM-ZINC05385343

 MMsINC code: MMs03254494
Type: Tautomer
Formula: C17H19NO6
SMILES:   Oc1cc(ccc1O)C1C(C(OC)=O)C(=NC(=C)C1C(OC)=O)C
InChI:   InChI=1/C17H19NO6/c1-8-13(16(21)23-3)15(10-5-6-11(19)12(20)7-10)14(9(2)18-8)17(22)24-4/h5-7,13-15,19-20H,1H2,2-4H3/t13-,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.34 g/mol  logS: -2.04397  SlogP: 1.748  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.309441  Sterimol/B1: 3.07318  Sterimol/B2: 4.07851  Sterimol/B3: 4.93769
  Sterimol/B4: 8.64154  Sterimol/L: 12.7102 
 
 Surface and Volume Properties
  Accessible surface: 551.035  Positive charged surface: 380.269  Negative charged surface: 170.767  Volume: 304
  Hydrophobic surface: 362.724  Hydrophilic surface: 188.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03254493
PUBCHEM-ZINC05385343