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NCID-ZINC04538226

 MMsINC code: MMs02390759
Type: Neutral
Formula: C12H22O
SMILES:   O=C\C=C/CC(CCCC(C)C)C
InChI:   InChI=1/C12H22O/c1-11(2)7-6-9-12(3)8-4-5-10-13/h4-5,10-12H,6-9H2,1-3H3/b5-4-/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -4.57148  SlogP: 3.594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0758961  Sterimol/B1: 1.98122  Sterimol/B2: 3.46254  Sterimol/B3: 3.58458
  Sterimol/B4: 4.91006  Sterimol/L: 14.8416 
 
 Surface and Volume Properties
  Accessible surface: 449.759  Positive charged surface: 310.674  Negative charged surface: 139.085  Volume: 218.75
  Hydrophobic surface: 317.054  Hydrophilic surface: 132.705
 
 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.