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ALFAAESAR-ZINC02165854

 MMsINC code: MMs00022682
Type: Neutral
Formula: C10H18O
SMILES:   OC(CC(C)=C)(CC(C)=C)C
InChI:   InChI=1/C10H18O/c1-8(2)6-10(5,11)7-9(3)4/h11H,1,3,6-7H2,2,4-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -1.75921  SlogP: 2.6698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140385  Sterimol/B1: 2.58794  Sterimol/B2: 2.86034  Sterimol/B3: 3.54178
  Sterimol/B4: 4.8694  Sterimol/L: 11.0315 
 
 Surface and Volume Properties
  Accessible surface: 372.162  Positive charged surface: 237.017  Negative charged surface: 135.145  Volume: 184.75
  Hydrophobic surface: 274.015  Hydrophilic surface: 98.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.