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NCID-ZINC01721220

 MMsINC code: MMs02346073
Type: Ionized
Formula: C11H16O6-2
SMILES:   O1CCOC1(CCCC(=O)[O-])CCCC(=O)[O-]
InChI:   InChI=1/C11H18O6/c12-9(13)3-1-5-11(16-7-8-17-11)6-2-4-10(14)15/h1-8H2,(H,12,13)(H,14,15)/p-2

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Potential Energy
Epot(MMFF94)=29.4298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.243 g/mol  logS: -1.16412  SlogP: -1.4301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855207  Sterimol/B1: 2.38049  Sterimol/B2: 2.55575  Sterimol/B3: 4.11614
  Sterimol/B4: 6.94163  Sterimol/L: 14.8496 
 
 Surface and Volume Properties
  Accessible surface: 465.529  Positive charged surface: 296.034  Negative charged surface: 169.495  Volume: 221.125
  Hydrophobic surface: 255.836  Hydrophilic surface: 209.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02346072
NCID-ZINC01721220