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NCID-ZINC01734343

 MMsINC code: MMs02356720
Type: Neutral
Formula: C12H20O
SMILES:   O=C(C\C=C(/CCC=C(C)C)\C)C
InChI:   InChI=1/C12H20O/c1-10(2)6-5-7-11(3)8-9-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.291 g/mol  logS: -3.13551  SlogP: 3.6582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0597879  Sterimol/B1: 2.25116  Sterimol/B2: 2.70488  Sterimol/B3: 3.47919
  Sterimol/B4: 6.34467  Sterimol/L: 14.157 
 
 Surface and Volume Properties
  Accessible surface: 453.126  Positive charged surface: 305.874  Negative charged surface: 147.252  Volume: 216.25
  Hydrophobic surface: 394.569  Hydrophilic surface: 58.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.