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PUBCHEM-ZINC06032173

 MMsINC code: MMs03504859
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)=108.652 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: 0.216157  Sterimol/B1: 3.148  Sterimol/B2: 4.09675  Sterimol/B3: 4.91718
  Sterimol/B4: 5.14069  Sterimol/L: 11.9285 
 
 Surface and Volume Properties
  Accessible surface: 429.818  Positive charged surface: 295.552  Negative charged surface: 134.265  Volume: 218
  Hydrophobic surface: 236.745  Hydrophilic surface: 193.073
 
 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:


MMs03504858
PUBCHEM-ZINC06032173