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PUBCHEM-ZINC05576854

 MMsINC code: MMs03312252
Type: Neutral
Formula: C14H12O6
SMILES:   o1c(C)c(cc1C(O)=O)COc1ccccc1C(O)=O
InChI:   InChI=1/C14H12O6/c1-8-9(6-12(20-8)14(17)18)7-19-11-5-3-2-4-10(11)13(15)16/h2-6H,7H2,1H3,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.244 g/mol  logS: -3.20692  SlogP: 2.82982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00880005  Sterimol/B1: 1.969  Sterimol/B2: 2.37137  Sterimol/B3: 2.51125
  Sterimol/B4: 8.36368  Sterimol/L: 14.7951 
 
 Surface and Volume Properties
  Accessible surface: 495.072  Positive charged surface: 278.09  Negative charged surface: 216.981  Volume: 244
  Hydrophobic surface: 293.01  Hydrophilic surface: 202.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03312253
PUBCHEM-ZINC05576854