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PUBCHEM-ZINC06505387

 MMsINC code: MMs03774497
Type: Neutral
Formula: C15H18O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC(=O)\C=C\c1cc(O)c(O)cc1
InChI:   InChI=1/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12+,13+,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.3 g/mol  logS: -0.91058  SlogP: -1.5459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769364  Sterimol/B1: 2.9973  Sterimol/B2: 3.61178  Sterimol/B3: 4.50012
  Sterimol/B4: 6.46796  Sterimol/L: 16.431 
 
 Surface and Volume Properties
  Accessible surface: 575.637  Positive charged surface: 383.157  Negative charged surface: 192.48  Volume: 291.75
  Hydrophobic surface: 276.13  Hydrophilic surface: 299.507
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.