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APOLLO-ZINC02545668

 MMsINC code: MMs00053122
Type: Neutral
Formula: C11H22O
SMILES:   O(C(CCCC(C=C)C)(C)C)C
InChI:   InChI=1/C11H22O/c1-6-10(2)8-7-9-11(3,4)12-5/h6,10H,1,7-9H2,2-5H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.296 g/mol  logS: -3.14008  SlogP: 3.4038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10621  Sterimol/B1: 2.34101  Sterimol/B2: 2.91538  Sterimol/B3: 3.70676
  Sterimol/B4: 5.481  Sterimol/L: 13.3147 
 
 Surface and Volume Properties
  Accessible surface: 429.386  Positive charged surface: 321.618  Negative charged surface: 107.768  Volume: 208.5
  Hydrophobic surface: 328.712  Hydrophilic surface: 100.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.