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PUBCHEM-ZINC06032183

 MMsINC code: MMs03504871
Type: Neutral
Formula: C15H22O8
SMILES:   O1C(O)(CO)C(O)(C)C(O)C(O)C1OC1OC=CC2C1C=CC2
InChI:   InChI=1/C15H22O8/c1-14(19)11(18)10(17)13(23-15(14,20)7-16)22-12-9-4-2-3-8(9)5-6-21-12/h2,4-6,8-13,16-20H,3,7H2,1H3/t8-,9+,10+,11+,12+,13-,14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.333 g/mol  logS: 0.03815  SlogP: -1.4247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226854  Sterimol/B1: 4.25723  Sterimol/B2: 4.40634  Sterimol/B3: 4.7568
  Sterimol/B4: 5.55717  Sterimol/L: 12.8541 
 
 Surface and Volume Properties
  Accessible surface: 510.047  Positive charged surface: 354.011  Negative charged surface: 156.036  Volume: 289
  Hydrophobic surface: 270.812  Hydrophilic surface: 239.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs03504872
PUBCHEM-ZINC06032183