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PUBCHEM-ZINC05845200

 MMsINC code: MMs03413157
Type: Neutral
Formula: C11H20O2
SMILES:   O(C(=O)C\C=C/CCCCC)CC
InChI:   InChI=1/C11H20O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h8-9H,3-7,10H2,1-2H3/b9-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -3.4088  SlogP: 3.0761  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0348086  Sterimol/B1: 2.40949  Sterimol/B2: 3.10053  Sterimol/B3: 3.2035
  Sterimol/B4: 6.01673  Sterimol/L: 16.2094 
 
 Surface and Volume Properties
  Accessible surface: 475.322  Positive charged surface: 361.492  Negative charged surface: 113.83  Volume: 212.125
  Hydrophobic surface: 363.998  Hydrophilic surface: 111.324
 
 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.