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PUBCHEM-ZINC02029341

 MMsINC code: MMs02858492
Type: Neutral
Formula: C11H20O4
SMILES:   OC(=O)C(CCCCCC(C(O)=O)C)C
InChI:   InChI=1/C11H20O4/c1-8(10(12)13)6-4-3-5-7-9(2)11(14)15/h8-9H,3-7H2,1-2H3,(H,12,13)(H,14,15)/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=6.31641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.277 g/mol  logS: -1.6988  SlogP: 2.3783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551458  Sterimol/B1: 2.11469  Sterimol/B2: 2.32114  Sterimol/B3: 4.39698
  Sterimol/B4: 4.60444  Sterimol/L: 16.4498 
 
 Surface and Volume Properties
  Accessible surface: 464.465  Positive charged surface: 326.095  Negative charged surface: 138.37  Volume: 218.25
  Hydrophobic surface: 245.062  Hydrophilic surface: 219.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02858493
PUBCHEM-ZINC02029341