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CHEMDIV-ZINC00082254

 MMsINC code: MMs00831350
Type: Tautomer
Formula: C16H19NO6
SMILES:   O(C)c1cc(ccc1O)C1N(CC(O)C)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C16H19NO6/c1-8(18)7-17-14(13(9(2)19)15(21)16(17)22)10-4-5-11(20)12(6-10)23-3/h4-6,8,13-14,18,20H,7H2,1-3H3/t8-,13+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.329 g/mol  logS: -1.8135  SlogP: 0.5347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333797  Sterimol/B1: 2.08209  Sterimol/B2: 3.71871  Sterimol/B3: 4.70249
  Sterimol/B4: 8.45166  Sterimol/L: 11.5996 
 
 Surface and Volume Properties
  Accessible surface: 507.989  Positive charged surface: 350.311  Negative charged surface: 157.678  Volume: 289.375
  Hydrophobic surface: 310.016  Hydrophilic surface: 197.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs00831347
CHEMDIV-ZINC00082254