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ALFAAESAR-ZINC02043599

 MMsINC code: MMs00022535
Type: Neutral
Formula: C8H14O4
SMILES:   O(C(CCOC(=O)C)C)C(=O)C
InChI:   InChI=1/C8H14O4/c1-6(12-8(3)10)4-5-11-7(2)9/h6H,4-5H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -0.95058  SlogP: 0.8912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627267  Sterimol/B1: 2.38341  Sterimol/B2: 2.64318  Sterimol/B3: 3.2636
  Sterimol/B4: 6.68815  Sterimol/L: 12.7458 
 
 Surface and Volume Properties
  Accessible surface: 409.257  Positive charged surface: 267.36  Negative charged surface: 141.897  Volume: 174.375
  Hydrophobic surface: 303.738  Hydrophilic surface: 105.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.