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NCID-ZINC01717225

 MMsINC code: MMs02342717
Type: Ionized
Formula: C13H19O8-
SMILES:   O1CC(C(OCC)=O)(C(OCC)=O)C([O-])C(O)(CC)C1=O
InChI:   InChI=1/C13H19O8/c1-4-13(18)8(14)12(7-21-11(13)17,9(15)19-5-2)10(16)20-6-3/h8,18H,4-7H2,1-3H3/q-1/t8-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=45.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.287 g/mol  logS: -1.44477  SlogP: -0.404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149929  Sterimol/B1: 2.76756  Sterimol/B2: 4.72178  Sterimol/B3: 4.85344
  Sterimol/B4: 6.30869  Sterimol/L: 13.5208 
 
 Surface and Volume Properties
  Accessible surface: 501.305  Positive charged surface: 312.532  Negative charged surface: 188.774  Volume: 268
  Hydrophobic surface: 290.291  Hydrophilic surface: 211.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 1  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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Parent related molecule:


MMs02342716
NCID-ZINC01717225