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ACROSORGANICS-ZINC05854519

 MMsINC code: MMs00018789
Type: Neutral
Formula: C8H14O3
SMILES:   O(C(=O)C(=O)CC(C)C)CC
InChI:   InChI=1/C8H14O3/c1-4-11-8(10)7(9)5-6(2)3/h6H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -1.89684  SlogP: 1.1647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474704  Sterimol/B1: 2.74068  Sterimol/B2: 2.99231  Sterimol/B3: 3.16294
  Sterimol/B4: 3.81802  Sterimol/L: 13.3958 
 
 Surface and Volume Properties
  Accessible surface: 381.216  Positive charged surface: 264.929  Negative charged surface: 116.286  Volume: 163.5
  Hydrophobic surface: 247.45  Hydrophilic surface: 133.766
 
 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.