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PUBCHEM-ZINC05848814

 MMsINC code: MMs03415457
Type: Neutral
Formula: C13H20O6
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)/t8-,9-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=13.8758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.297 g/mol  logS: -0.14552  SlogP: 1.0623  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0461431  Sterimol/B1: 2.87031  Sterimol/B2: 2.98213  Sterimol/B3: 3.40342
  Sterimol/B4: 5.73857  Sterimol/L: 17.5184 
 
 Surface and Volume Properties
  Accessible surface: 507.643  Positive charged surface: 355.662  Negative charged surface: 151.98  Volume: 252
  Hydrophobic surface: 259.033  Hydrophilic surface: 248.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03415458
PUBCHEM-ZINC05848814