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PUBCHEM-ZINC05599361

 MMsINC code: MMs03319376
Type: Neutral
Formula: C16H22O6
SMILES:   O(C(=O)c1ccccc1C(O)=O)CC(CC(O)CCO)CC
InChI:   InChI=1/C16H22O6/c1-2-11(9-12(18)7-8-17)10-22-16(21)14-6-4-3-5-13(14)15(19)20/h3-6,11-12,17-18H,2,7-10H2,1H3,(H,19,20)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.346 g/mol  logS: -2.65323  SlogP: 1.7012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067177  Sterimol/B1: 2.51541  Sterimol/B2: 4.87501  Sterimol/B3: 4.9801
  Sterimol/B4: 5.82026  Sterimol/L: 17.9933 
 
 Surface and Volume Properties
  Accessible surface: 570.589  Positive charged surface: 388.453  Negative charged surface: 182.136  Volume: 297
  Hydrophobic surface: 360.496  Hydrophilic surface: 210.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs03319377
PUBCHEM-ZINC05599361