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PUBCHEM-ZINC05972841

 MMsINC code: MMs03468365
Type: Neutral
Formula: C11H18O4
SMILES:   OC1CCC(CC1C(O)=O)C(=O)CCC
InChI:   InChI=1/C11H18O4/c1-2-3-9(12)7-4-5-10(13)8(6-7)11(14)15/h7-8,10,13H,2-6H2,1H3,(H,14,15)/t7-,8-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=17.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.261 g/mol  logS: -0.70665  SlogP: 1.2174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0604826  Sterimol/B1: 2.73191  Sterimol/B2: 3.27087  Sterimol/B3: 4.2793
  Sterimol/B4: 4.31872  Sterimol/L: 14.1331 
 
 Surface and Volume Properties
  Accessible surface: 432.26  Positive charged surface: 311.544  Negative charged surface: 120.715  Volume: 210.75
  Hydrophobic surface: 257.714  Hydrophilic surface: 174.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03468366
PUBCHEM-ZINC05972841