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PUBCHEM-ZINC04582907

 MMsINC code: MMs03137579
Type: Neutral
Formula: C11H20O3
SMILES:   OC(=O)CCCC(=O)CCCCCC
InChI:   InChI=1/C11H20O3/c1-2-3-4-5-7-10(12)8-6-9-11(13)14/h2-9H2,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.549199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.278 g/mol  logS: -2.15335  SlogP: 2.7808  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0221428  Sterimol/B1: 2.3753  Sterimol/B2: 2.37534  Sterimol/B3: 2.9239
  Sterimol/B4: 3.44678  Sterimol/L: 18.0723 
 
 Surface and Volume Properties
  Accessible surface: 473.571  Positive charged surface: 353.393  Negative charged surface: 120.178  Volume: 215.875
  Hydrophobic surface: 325.323  Hydrophilic surface: 148.248
 
 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


MMs03137580
PUBCHEM-ZINC04582907