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PUBCHEM-ZINC02522752

 MMsINC code: MMs02893362
Type: Neutral
Formula: C10H20O
SMILES:   OC(CCC=C(C)C)(CC)C
InChI:   InChI=1/C10H20O/c1-5-10(4,11)8-6-7-9(2)3/h7,11H,5-6,8H2,1-4H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -2.11181  SlogP: 2.8938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109243  Sterimol/B1: 2.97417  Sterimol/B2: 3.13662  Sterimol/B3: 3.67043
  Sterimol/B4: 3.96098  Sterimol/L: 13.0331 
 
 Surface and Volume Properties
  Accessible surface: 397.083  Positive charged surface: 280.049  Negative charged surface: 117.033  Volume: 190.875
  Hydrophobic surface: 315.855  Hydrophilic surface: 81.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.