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ACROSORGANICS-ZINC00391110

 MMsINC code: MMs00007256
Type: Neutral
Formula: C8H16O2
SMILES:   O(C(=O)C(C)C)CC(C)C
InChI:   InChI=1/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -1.14036  SlogP: 1.8416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107044  Sterimol/B1: 2.21247  Sterimol/B2: 2.32692  Sterimol/B3: 4.25719
  Sterimol/B4: 4.545  Sterimol/L: 12.032 
 
 Surface and Volume Properties
  Accessible surface: 375.859  Positive charged surface: 275.289  Negative charged surface: 100.57  Volume: 163.75
  Hydrophobic surface: 268.945  Hydrophilic surface: 106.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.