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PUBCHEM-ZINC06070672

 MMsINC code: MMs03523516
Type: Ionized
Formula: C13H15O8-
SMILES:   O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1cc(ccc1O)C
InChI:   InChI=1/C13H16O8/c1-5-2-3-6(14)7(4-5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)/p-1/t8-,9-,10+,11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.255 g/mol  logS: -1.36811  SlogP: -2.36308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470628  Sterimol/B1: 2.65258  Sterimol/B2: 2.93736  Sterimol/B3: 3.39974
  Sterimol/B4: 7.12591  Sterimol/L: 13.1629 
 
 Surface and Volume Properties
  Accessible surface: 485.3  Positive charged surface: 271.763  Negative charged surface: 213.537  Volume: 250.5
  Hydrophobic surface: 256.837  Hydrophilic surface: 228.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 2  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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Parent related molecule:


MMs03523515
PUBCHEM-ZINC06070672