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PUBCHEM-ZINC02046273

 MMsINC code: MMs02864918
Type: Neutral
Formula: C9H18O2
SMILES:   O(CC(CCCC)CC)C=O
InChI:   InChI=1/C9H18O2/c1-3-5-6-9(4-2)7-11-8-10/h8-9H,3-7H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.68662  SlogP: 2.3758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934689  Sterimol/B1: 2.59457  Sterimol/B2: 3.23178  Sterimol/B3: 4.18279
  Sterimol/B4: 5.53305  Sterimol/L: 12.2114 
 
 Surface and Volume Properties
  Accessible surface: 401.148  Positive charged surface: 297.008  Negative charged surface: 104.141  Volume: 181.25
  Hydrophobic surface: 277.336  Hydrophilic surface: 123.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.