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PUBCHEM-ZINC01845932

 MMsINC code: MMs02823930
Type: Neutral
Formula: C10H18O3
SMILES:   OC(=O)CCCC(=O)CCCCC
InChI:   InChI=1/C10H18O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h2-8H2,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.594424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.251 g/mol  logS: -1.63813  SlogP: 2.3907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0253608  Sterimol/B1: 2.37518  Sterimol/B2: 2.37598  Sterimol/B3: 2.73177
  Sterimol/B4: 3.45127  Sterimol/L: 16.8087 
 
 Surface and Volume Properties
  Accessible surface: 442.621  Positive charged surface: 323.686  Negative charged surface: 118.935  Volume: 198.375
  Hydrophobic surface: 292.824  Hydrophilic surface: 149.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02823931
PUBCHEM-ZINC01845932