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NCID-ZINC05601181

 MMsINC code: MMs02479284
Type: Neutral
Formula: C16H22O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1OC=C2C(CCOC2=O)C1C=C
InChI:   InChI=1/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10+,11-,12-,13+,15+,16-/m1/s1

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Potential Energy
Epot(MMFF94)=110.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.343 g/mol  logS: -0.50924  SlogP: -1.5916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192969  Sterimol/B1: 2.22892  Sterimol/B2: 3.6552  Sterimol/B3: 6.32444
  Sterimol/B4: 6.77048  Sterimol/L: 13.3264 
 
 Surface and Volume Properties
  Accessible surface: 555.637  Positive charged surface: 402.443  Negative charged surface: 153.193  Volume: 310.25
  Hydrophobic surface: 292.151  Hydrophilic surface: 263.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.