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PUBCHEM-ZINC04097693

 MMsINC code: MMs03090556
Type: Neutral
Formula: C11H18O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC(=O)C(C(O)CO)=C
InChI:   InChI=1/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5-,6-,7-,8+,9-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=86.1458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.256 g/mol  logS: 0.5385  SlogP: -3.7611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140075  Sterimol/B1: 2.12352  Sterimol/B2: 3.51718  Sterimol/B3: 5.40868
  Sterimol/B4: 6.73632  Sterimol/L: 12.7601 
 
 Surface and Volume Properties
  Accessible surface: 497.31  Positive charged surface: 334.408  Negative charged surface: 162.902  Volume: 247.625
  Hydrophobic surface: 185.1  Hydrophilic surface: 312.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03090557
PUBCHEM-ZINC04097693