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ALFAAESAR-ZINC01718839

 MMsINC code: MMs00022072
Type: Neutral
Formula: C9H16O
SMILES:   O=CC(CCC=C(C)C)C
InChI:   InChI=1/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -1.88785  SlogP: 2.5678  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132568  Sterimol/B1: 2.2967  Sterimol/B2: 2.93128  Sterimol/B3: 3.77702
  Sterimol/B4: 4.54606  Sterimol/L: 11.4518 
 
 Surface and Volume Properties
  Accessible surface: 375.124  Positive charged surface: 252.809  Negative charged surface: 122.316  Volume: 165.375
  Hydrophobic surface: 283.912  Hydrophilic surface: 91.212
 
 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.