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PUBCHEM-ZINC06067397

 MMsINC code: MMs03520339
Type: Ionized
Formula: C10H15O8-
SMILES:   O1C2C(OC(OC2)(C(=O)[O-])C)C(O)C(O)C1OC
InChI:   InChI=1/C10H16O8/c1-10(9(13)14)16-3-4-7(18-10)5(11)6(12)8(15-2)17-4/h4-8,11-12H,3H2,1-2H3,(H,13,14)/p-1/t4-,5-,6-,7+,8-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.222 g/mol  logS: -0.57389  SlogP: -3.039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221323  Sterimol/B1: 2.25003  Sterimol/B2: 3.78215  Sterimol/B3: 5.21776
  Sterimol/B4: 5.34175  Sterimol/L: 11.912 
 
 Surface and Volume Properties
  Accessible surface: 435.374  Positive charged surface: 299.761  Negative charged surface: 135.613  Volume: 216.75
  Hydrophobic surface: 249.599  Hydrophilic surface: 185.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 6
 
 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:


MMs03520338
PUBCHEM-ZINC06067397