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PUBCHEM-ZINC05855080

 MMsINC code: MMs03419160
Type: Neutral
Formula: C9H14O2
SMILES:   O(C(=O)CC=1CCCC=1)CC
InChI:   InChI=1/C9H14O2/c1-2-11-9(10)7-8-5-3-4-6-8/h5H,2-4,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.209 g/mol  logS: -1.77805  SlogP: 2.0499  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0890443  Sterimol/B1: 3.17365  Sterimol/B2: 3.20316  Sterimol/B3: 3.5324
  Sterimol/B4: 3.67603  Sterimol/L: 12.6075 
 
 Surface and Volume Properties
  Accessible surface: 381.658  Positive charged surface: 288.84  Negative charged surface: 92.8181  Volume: 166.5
  Hydrophobic surface: 309.545  Hydrophilic surface: 72.113
 
 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.