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IBS-ZINC02377216

 MMsINC code: MMs01847407
Type: Neutral
Formula: C11H20O4
SMILES:   OC(=O)CC(CCCCCC)CC(O)=O
InChI:   InChI=1/C11H20O4/c1-2-3-4-5-6-9(7-10(12)13)8-11(14)15/h9H,2-8H2,1H3,(H,12,13)(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.14559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.277 g/mol  logS: -2.63915  SlogP: 2.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530583  Sterimol/B1: 2.57421  Sterimol/B2: 3.33052  Sterimol/B3: 4.79977
  Sterimol/B4: 5.56286  Sterimol/L: 13.7859 
 
 Surface and Volume Properties
  Accessible surface: 468.048  Positive charged surface: 333.517  Negative charged surface: 134.531  Volume: 220
  Hydrophobic surface: 266.037  Hydrophilic surface: 202.011
 
 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


MMs01847408
IBS-ZINC02377216