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CHEMBRIDGE-ZINC04025332

 MMsINC code: MMs00759900
Type: Neutral
Formula: C12H14O6
SMILES:   O(C)c1cc(ccc1OC)CC(C(O)=O)C(O)=O
InChI:   InChI=1/C12H14O6/c1-17-9-4-3-7(6-10(9)18-2)5-8(11(13)14)12(15)16/h3-4,6,8H,5H2,1-2H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.238 g/mol  logS: -1.26883  SlogP: 1.03167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959851  Sterimol/B1: 2.53682  Sterimol/B2: 3.48071  Sterimol/B3: 3.4925
  Sterimol/B4: 7.29403  Sterimol/L: 13.9216 
 
 Surface and Volume Properties
  Accessible surface: 468.198  Positive charged surface: 326.42  Negative charged surface: 141.777  Volume: 228.125
  Hydrophobic surface: 284.74  Hydrophilic surface: 183.458
 
 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


MMs00759901
CHEMBRIDGE-ZINC04025332