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PUBCHEM-ZINC05848814

 MMsINC code: MMs03415458
Type: Ionized
Formula: C13H18O6-2
SMILES:   OC1CCC(CC1C(=O)[O-])C(=O)CCCCC(=O)[O-]
InChI:   InChI=1/C13H20O6/c14-10(3-1-2-4-12(16)17)8-5-6-11(15)9(7-8)13(18)19/h8-9,11,15H,1-7H2,(H,16,17)(H,18,19)/p-2/t8-,9-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=13.1301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.281 g/mol  logS: -0.66642  SlogP: -1.6071  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0544057  Sterimol/B1: 2.73894  Sterimol/B2: 2.88843  Sterimol/B3: 3.64321
  Sterimol/B4: 5.66824  Sterimol/L: 16.4921 
 
 Surface and Volume Properties
  Accessible surface: 495.986  Positive charged surface: 298.354  Negative charged surface: 197.632  Volume: 247.75
  Hydrophobic surface: 265.7  Hydrophilic surface: 230.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 3
 
 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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MMs03415457
PUBCHEM-ZINC05848814