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PUBCHEM-ZINC02567601

 MMsINC code: MMs02902213
Type: Neutral
Formula: C11H22O
SMILES:   OC(\C(=C/CC)\C)CCCCC
InChI:   InChI=1/C11H22O/c1-4-6-7-9-11(12)10(3)8-5-2/h8,11-12H,4-7,9H2,1-3H3/b10-8+/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.296 g/mol  logS: -2.82144  SlogP: 3.2839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748328  Sterimol/B1: 2.82781  Sterimol/B2: 3.0499  Sterimol/B3: 3.83995
  Sterimol/B4: 4.77319  Sterimol/L: 14.8479 
 
 Surface and Volume Properties
  Accessible surface: 442.037  Positive charged surface: 328.536  Negative charged surface: 113.501  Volume: 208.875
  Hydrophobic surface: 348.702  Hydrophilic surface: 93.335
 
 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.