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PUBCHEM-ZINC06036135

 MMsINC code: MMs03505909
Type: Neutral
Formula: C10H20O
SMILES:   O=CC(C(CC(C)(C)C)C)C
InChI:   InChI=1/C10H20O/c1-8(9(2)7-11)6-10(3,4)5/h7-9H,6H2,1-5H3/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -3.12531  SlogP: 2.8937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214161  Sterimol/B1: 1.96944  Sterimol/B2: 2.98235  Sterimol/B3: 3.66676
  Sterimol/B4: 6.16885  Sterimol/L: 10.9551 
 
 Surface and Volume Properties
  Accessible surface: 367.021  Positive charged surface: 247.445  Negative charged surface: 119.576  Volume: 185.375
  Hydrophobic surface: 237.641  Hydrophilic surface: 129.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.