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PUBCHEM-ZINC02014865

 MMsINC code: MMs02851299
Type: Neutral
Formula: C9H18O
SMILES:   OC(CCCCC)(C=C)C
InChI:   InChI=1/C9H18O/c1-4-6-7-8-9(3,10)5-2/h5,10H,2,4,6-8H2,1,3H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.242 g/mol  logS: -2.28608  SlogP: 2.5037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965397  Sterimol/B1: 2.80762  Sterimol/B2: 2.99728  Sterimol/B3: 3.44761
  Sterimol/B4: 4.04609  Sterimol/L: 13.0419 
 
 Surface and Volume Properties
  Accessible surface: 380.14  Positive charged surface: 268.642  Negative charged surface: 111.498  Volume: 171.75
  Hydrophobic surface: 266.643  Hydrophilic surface: 113.497
 
 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.