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PUBCHEM-ZINC05852687

 MMsINC code: MMs03417741
Type: Neutral
Formula: C11H18O8
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)/t6-,7-,8-,9-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=85.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.257 g/mol  logS: 0.0357  SlogP: -2.1662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.428988  Sterimol/B1: 2.21547  Sterimol/B2: 3.02384  Sterimol/B3: 6.33734
  Sterimol/B4: 7.17648  Sterimol/L: 10.9117 
 
 Surface and Volume Properties
  Accessible surface: 474.248  Positive charged surface: 314.017  Negative charged surface: 160.231  Volume: 241
  Hydrophobic surface: 162.021  Hydrophilic surface: 312.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03417742
PUBCHEM-ZINC05852687