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PUBCHEM-ZINC05840273

 MMsINC code: MMs03410395
Type: Neutral
Formula: C14H22O4
SMILES:   OC1CCC(CC1C(O)=O)C(=O)C1CCCCC1
InChI:   InChI=1/C14H22O4/c15-12-7-6-10(8-11(12)14(17)18)13(16)9-4-2-1-3-5-9/h9-12,15H,1-8H2,(H,17,18)/t10-,11+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=33.3828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.326 g/mol  logS: -1.83682  SlogP: 1.9976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146299  Sterimol/B1: 3.08035  Sterimol/B2: 3.74058  Sterimol/B3: 4.04289
  Sterimol/B4: 4.52665  Sterimol/L: 13.7481 
 
 Surface and Volume Properties
  Accessible surface: 461.975  Positive charged surface: 338.594  Negative charged surface: 123.38  Volume: 249.25
  Hydrophobic surface: 323.016  Hydrophilic surface: 138.959
 
 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


MMs03410396
PUBCHEM-ZINC05840273