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ASINEX-ZINC03204928

 MMsINC code: MMs00288106
Type: Neutral
Formula: C10H14O8
SMILES:   O(C(=O)C(C(C(OCC)=O)C(O)=O)C(O)=O)CC
InChI:   InChI=1/C10H14O8/c1-3-17-9(15)5(7(11)12)6(8(13)14)10(16)18-4-2/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=-11.4417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.214 g/mol  logS: -0.56594  SlogP: -0.4858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202901  Sterimol/B1: 2.4716  Sterimol/B2: 3.31332  Sterimol/B3: 5.3083
  Sterimol/B4: 6.20876  Sterimol/L: 13.5997 
 
 Surface and Volume Properties
  Accessible surface: 471.938  Positive charged surface: 324.488  Negative charged surface: 147.45  Volume: 219.625
  Hydrophobic surface: 235.508  Hydrophilic surface: 236.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00288107
ASINEX-ZINC03204928