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NCID-ZINC05217918

 MMsINC code: MMs02450172
Type: Neutral
Formula: C12H16O8
SMILES:   O(C(=O)C)C1CCC(OC(=O)C)C(C(O)=O)C1C(O)=O
InChI:   InChI=1/C12H16O8/c1-5(13)19-7-3-4-8(20-6(2)14)10(12(17)18)9(7)11(15)16/h7-10H,3-4H2,1-2H3,(H,15,16)(H,17,18)/t7-,8+,9-,10+

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Potential Energy
Epot(MMFF94)=39.0965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.252 g/mol  logS: -0.47862  SlogP: 0.0452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245732  Sterimol/B1: 3.86404  Sterimol/B2: 4.06255  Sterimol/B3: 4.9395
  Sterimol/B4: 5.12901  Sterimol/L: 13.4424 
 
 Surface and Volume Properties
  Accessible surface: 473.099  Positive charged surface: 300.335  Negative charged surface: 172.764  Volume: 243
  Hydrophobic surface: 277.089  Hydrophilic surface: 196.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02450173
NCID-ZINC05217918