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PUBCHEM-ZINC05838081

 MMsINC code: MMs03409163
Type: Neutral
Formula: C10H18O2
SMILES:   O1C(C(CCC)C)C(C)(C)C1=O
InChI:   InChI=1/C10H18O2/c1-5-6-7(2)8-10(3,4)9(11)12-8/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.1942  SlogP: 2.3742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181328  Sterimol/B1: 2.46185  Sterimol/B2: 3.41144  Sterimol/B3: 3.71475
  Sterimol/B4: 5.81835  Sterimol/L: 11.2222 
 
 Surface and Volume Properties
  Accessible surface: 379.782  Positive charged surface: 239.451  Negative charged surface: 128.335  Volume: 186
  Hydrophobic surface: 244.916  Hydrophilic surface: 134.866
 
 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.