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PUBCHEM-ZINC05757942

MMsINC code: MMs03372843

Type: Neutral
Formula: C9H18O
SMILES:   O=CCCCCCC(C)C
InChI:   InChI=1/C9H18O/c1-9(2)7-5-3-4-6-8-10/h8-9H,3-7H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=8.53263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.242 g/mol  logS: -2.92354  SlogP: 2.7918  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0600721  Sterimol/B1: 2.09633  Sterimol/B2: 2.63665  Sterimol/B3: 3.22297
  Sterimol/B4: 4.69528  Sterimol/L: 13.7058 
 
 Surface and Volume Properties
  Accessible surface: 390.04  Positive charged surface: 289.407  Negative charged surface: 100.633  Volume: 172.625
  Hydrophobic surface: 283.822  Hydrophilic surface: 106.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.