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NCID-ZINC01627264

 MMsINC code: MMs02273508
Type: Ionized
Formula: C10H16O5-2
SMILES:   O(CC(CC)C(=O)[O-])CC(CC)C(=O)[O-]
InChI:   InChI=1/C10H18O5/c1-3-7(9(11)12)5-15-6-8(4-2)10(13)14/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)/p-2/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=14.3039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.233 g/mol  logS: -1.44358  SlogP: -1.4448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113738  Sterimol/B1: 2.24904  Sterimol/B2: 3.23731  Sterimol/B3: 4.43711
  Sterimol/B4: 5.5072  Sterimol/L: 12.5422 
 
 Surface and Volume Properties
  Accessible surface: 445.792  Positive charged surface: 268.84  Negative charged surface: 176.952  Volume: 208.625
  Hydrophobic surface: 252.192  Hydrophilic surface: 193.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs02273507
NCID-ZINC01627264