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PUBCHEM-ZINC03623497

 MMsINC code: MMs03025050
Type: Neutral
Formula: C10H16O5
SMILES:   OC(C(C\C(=C\C)\C(O)=O)C)(C(O)=O)C
InChI:   InChI=1/C10H16O5/c1-4-7(8(11)12)5-6(2)10(3,15)9(13)14/h4,6,15H,5H2,1-3H3,(H,11,12)(H,13,14)/b7-4-/t6-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=53.1065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.233 g/mol  logS: -0.82857  SlogP: 0.8791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16094  Sterimol/B1: 2.86548  Sterimol/B2: 2.90186  Sterimol/B3: 3.90996
  Sterimol/B4: 5.39704  Sterimol/L: 11.3581 
 
 Surface and Volume Properties
  Accessible surface: 405.946  Positive charged surface: 250.492  Negative charged surface: 155.454  Volume: 201.25
  Hydrophobic surface: 185.574  Hydrophilic surface: 220.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03025051
PUBCHEM-ZINC03623497