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CHEMDIV-ZINC00190606

 MMsINC code: MMs00837316
Type: Tautomer
Formula: C19H23NO5
SMILES:   Oc1cc(ccc1)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)13-8-7-9-14(21)10-13/h7-10,15-17,21H,3,5-6H2,1-2,4H3/t15-,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.395 g/mol  logS: -3.06034  SlogP: 2.8226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.262181  Sterimol/B1: 2.09497  Sterimol/B2: 4.32177  Sterimol/B3: 6.48546
  Sterimol/B4: 7.80524  Sterimol/L: 16.1774 
 
 Surface and Volume Properties
  Accessible surface: 594.24  Positive charged surface: 414.961  Negative charged surface: 179.279  Volume: 331.75
  Hydrophobic surface: 432.755  Hydrophilic surface: 161.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00837315
CHEMDIV-ZINC00190606