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PUBCHEM-ZINC03647647

 MMsINC code: MMs03033246
Type: Neutral
Formula: C14H20O5
SMILES:   o1c(CCC(O)=O)c(C(O)=O)c(C)c1CCCCC
InChI:   InChI=1/C14H20O5/c1-3-4-5-6-10-9(2)13(14(17)18)11(19-10)7-8-12(15)16/h3-8H2,1-2H3,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=9.8522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.309 g/mol  logS: -3.23993  SlogP: 3.03606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610128  Sterimol/B1: 3.05183  Sterimol/B2: 3.09919  Sterimol/B3: 3.58365
  Sterimol/B4: 5.87058  Sterimol/L: 16.8155 
 
 Surface and Volume Properties
  Accessible surface: 535.582  Positive charged surface: 357.269  Negative charged surface: 178.313  Volume: 264.125
  Hydrophobic surface: 324.435  Hydrophilic surface: 211.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03033247
PUBCHEM-ZINC03647647