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CHEMDIV-ZINC00082254

 MMsINC code: MMs00831351
Type: Tautomer
Formula: C16H19NO6
SMILES:   O(C)c1cc(ccc1O)C\1N(CC(O)C)C(=O)C(=O)/C/1=C(/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/h4-6,8,14,18-20H,7H2,1-3H3/b13-9-/t8-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.054 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: 0.318519  Sterimol/B1: 3.28155  Sterimol/B2: 5.20198  Sterimol/B3: 6.01027
  Sterimol/B4: 6.23586  Sterimol/L: 11.989 
 
 Surface and Volume Properties
  Accessible surface: 518.07  Positive charged surface: 356.422  Negative charged surface: 161.648  Volume: 291.625
  Hydrophobic surface: 303.653  Hydrophilic surface: 214.417
 
 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