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NCID-ZINC05566522

 MMsINC code: MMs02475477
Type: Neutral
Formula: C15H22O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1OC=CC2C1C(=CC2O)CO
InChI:   InChI=1/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9-,10+,11+,12+,13-,14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=93.5069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.332 g/mol  logS: 0.80964  SlogP: -2.8015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236932  Sterimol/B1: 3.08999  Sterimol/B2: 3.80402  Sterimol/B3: 4.99955
  Sterimol/B4: 6.54678  Sterimol/L: 13.2074 
 
 Surface and Volume Properties
  Accessible surface: 527.505  Positive charged surface: 392.31  Negative charged surface: 135.195  Volume: 296.625
  Hydrophobic surface: 237.356  Hydrophilic surface: 290.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.