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PUBCHEM-ZINC04096403

 MMsINC code: MMs03089912
Type: Neutral
Formula: C15H18O8
SMILES:   O1C(CO)C(Oc2ccc(cc2)\C=C\C(O)=O)C(O)C(O)C1O
InChI:   InChI=1/C15H18O8/c16-7-10-14(12(19)13(20)15(21)23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3+/t10-,12-,13-,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.301 g/mol  logS: -1.27253  SlogP: -1.0369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536832  Sterimol/B1: 2.28974  Sterimol/B2: 3.7857  Sterimol/B3: 4.3669
  Sterimol/B4: 6.42072  Sterimol/L: 17.7751 
 
 Surface and Volume Properties
  Accessible surface: 554.689  Positive charged surface: 352.918  Negative charged surface: 201.771  Volume: 282.625
  Hydrophobic surface: 264.89  Hydrophilic surface: 289.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03089913
PUBCHEM-ZINC04096403