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PUBCHEM-ZINC02046608

 MMsINC code: MMs02865065
Type: Neutral
Formula: C11H22O2
SMILES:   O(C(CC)CC)C(=O)C(CCC)C
InChI:   InChI=1/C11H22O2/c1-5-8-9(4)11(12)13-10(6-2)7-3/h9-10H,5-8H2,1-4H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -2.49801  SlogP: 3.1544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754911  Sterimol/B1: 2.64867  Sterimol/B2: 3.50137  Sterimol/B3: 4.67379
  Sterimol/B4: 4.72432  Sterimol/L: 13.3039 
 
 Surface and Volume Properties
  Accessible surface: 440.534  Positive charged surface: 326.454  Negative charged surface: 114.08  Volume: 215
  Hydrophobic surface: 343.694  Hydrophilic surface: 96.84
 
 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.