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ALFAAESAR-ZINC01695187

 MMsINC code: MMs00021941
Type: Neutral
Formula: C11H20O4
SMILES:   O(C(=O)C(CC(C)C)C(OCC)=O)CC
InChI:   InChI=1/C11H20O4/c1-5-14-10(12)9(7-8(3)4)11(13)15-6-2/h8-9H,5-7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.277 g/mol  logS: -2.69065  SlogP: 1.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904857  Sterimol/B1: 3.3127  Sterimol/B2: 3.70516  Sterimol/B3: 4.24766
  Sterimol/B4: 5.08369  Sterimol/L: 14.3493 
 
 Surface and Volume Properties
  Accessible surface: 466.097  Positive charged surface: 342.533  Negative charged surface: 123.564  Volume: 226.125
  Hydrophobic surface: 330.895  Hydrophilic surface: 135.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.