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PUBCHEM-ZINC03163186

 MMsINC code: MMs03003765
Type: Neutral
Formula: C12H20O
SMILES:   O1C(CC(CC12CCCCC2)=C)C
InChI:   InChI=1/C12H20O/c1-10-8-11(2)13-12(9-10)6-4-3-5-7-12/h11H,1,3-9H2,2H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.291 g/mol  logS: -2.26348  SlogP: 3.4444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271154  Sterimol/B1: 2.1402  Sterimol/B2: 3.53117  Sterimol/B3: 4.22722
  Sterimol/B4: 7.1753  Sterimol/L: 10.3507 
 
 Surface and Volume Properties
  Accessible surface: 389.48  Positive charged surface: 288.008  Negative charged surface: 101.472  Volume: 202.75
  Hydrophobic surface: 332.678  Hydrophilic surface: 56.802
 
 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.