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PUBCHEM-ZINC05308717

 MMsINC code: MMs03236425
Type: Neutral
Formula: C9H18O2
SMILES:   OC(CCCCCC)(C=O)C
InChI:   InChI=1/C9H18O2/c1-3-4-5-6-7-9(2,11)8-10/h8,11H,3-7H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.33762  SlogP: 1.9067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.077588  Sterimol/B1: 3.06687  Sterimol/B2: 3.10971  Sterimol/B3: 3.29667
  Sterimol/B4: 3.583  Sterimol/L: 13.6167 
 
 Surface and Volume Properties
  Accessible surface: 394.488  Positive charged surface: 292.554  Negative charged surface: 101.934  Volume: 178.25
  Hydrophobic surface: 265.72  Hydrophilic surface: 128.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.