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CHEMDIV-ZINC00082254

 MMsINC code: MMs00831348
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/h4-6,8,14,18,20-21H,7H2,1-3H3/t8-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.329 g/mol  logS: -1.91516  SlogP: 1.1615  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.31488  Sterimol/B1: 2.09129  Sterimol/B2: 3.68677  Sterimol/B3: 5.42975
  Sterimol/B4: 8.92718  Sterimol/L: 11.8613 
 
 Surface and Volume Properties
  Accessible surface: 539.256  Positive charged surface: 371.163  Negative charged surface: 168.093  Volume: 294.25
  Hydrophobic surface: 309.18  Hydrophilic surface: 230.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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:


MMs00831347
CHEMDIV-ZINC00082254