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PUBCHEM-ZINC05074141

 MMsINC code: MMs03197570
Type: Neutral
Formula: C13H16O6
SMILES:   O(C)c1cc(ccc1OC)C(CC(O)=O)CC(O)=O
InChI:   InChI=1/C13H16O6/c1-18-10-4-3-8(5-11(10)19-2)9(6-12(14)15)7-13(16)17/h3-5,9H,6-7H2,1-2H3,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.265 g/mol  logS: -1.15075  SlogP: 1.7368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255324  Sterimol/B1: 2.14525  Sterimol/B2: 3.91238  Sterimol/B3: 5.50748
  Sterimol/B4: 7.34694  Sterimol/L: 13.7918 
 
 Surface and Volume Properties
  Accessible surface: 481.779  Positive charged surface: 349.756  Negative charged surface: 132.024  Volume: 244.625
  Hydrophobic surface: 291.445  Hydrophilic surface: 190.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03197571
PUBCHEM-ZINC05074141