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ALFAAESAR-ZINC01680041

 MMsINC code: MMs00021763
Type: Neutral
Formula: C9H18O
SMILES:   OC(CCCCC)CC=C
InChI:   InChI=1/C9H18O/c1-3-5-6-8-9(10)7-4-2/h4,9-10H,2-3,5-8H2,1H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.242 g/mol  logS: -2.15424  SlogP: 2.5037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608659  Sterimol/B1: 2.88079  Sterimol/B2: 3.04742  Sterimol/B3: 3.12435
  Sterimol/B4: 3.88625  Sterimol/L: 14.35 
 
 Surface and Volume Properties
  Accessible surface: 396.843  Positive charged surface: 287.558  Negative charged surface: 109.285  Volume: 174.375
  Hydrophobic surface: 285.52  Hydrophilic surface: 111.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.