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PUBCHEM-ZINC05852687

 MMsINC code: MMs03417742
Type: Ionized
Formula: C11H17O8-
SMILES:   O1C(C(O)CO)C(O)C(O)CC1(OCC=C)C(=O)[O-]
InChI:   InChI=1/C11H18O8/c1-2-3-18-11(10(16)17)4-6(13)8(15)9(19-11)7(14)5-12/h2,6-9,12-15H,1,3-5H2,(H,16,17)/p-1/t6-,7-,8-,9-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=84.6123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.249 g/mol  logS: -0.22475  SlogP: -3.5009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347712  Sterimol/B1: 2.39419  Sterimol/B2: 2.42998  Sterimol/B3: 6.25551
  Sterimol/B4: 7.29436  Sterimol/L: 10.8947 
 
 Surface and Volume Properties
  Accessible surface: 460.075  Positive charged surface: 286.058  Negative charged surface: 174.017  Volume: 240.375
  Hydrophobic surface: 170.969  Hydrophilic surface: 289.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03417741
PUBCHEM-ZINC05852687