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FRINTON-ZINC00161993

 MMsINC code: MMs01727794
Type: Neutral
Formula: C8H14O4
SMILES:   OC(=O)CC(CCC)CC(O)=O
InChI:   InChI=1/C8H14O4/c1-2-3-6(4-7(9)10)5-8(11)12/h6H,2-5H2,1H3,(H,9,10)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.47157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -1.09349  SlogP: 1.3521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11946  Sterimol/B1: 2.92138  Sterimol/B2: 2.9821  Sterimol/B3: 4.2209
  Sterimol/B4: 6.10232  Sterimol/L: 10.5314 
 
 Surface and Volume Properties
  Accessible surface: 373.71  Positive charged surface: 247.804  Negative charged surface: 125.906  Volume: 166.25
  Hydrophobic surface: 170.598  Hydrophilic surface: 203.112
 
 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


MMs01727795
FRINTON-ZINC00161993