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PUBCHEM-ZINC05820460

 MMsINC code: MMs03399440
Type: Neutral
Formula: C13H26O3
SMILES:   O(C(=O)C(C)C)CCC(O)CCCCCC
InChI:   InChI=1/C13H26O3/c1-4-5-6-7-8-12(14)9-10-16-13(15)11(2)3/h11-12,14H,4-10H2,1-3H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.348 g/mol  logS: -2.9987  SlogP: 2.907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253324  Sterimol/B1: 2.57315  Sterimol/B2: 3.39921  Sterimol/B3: 3.59885
  Sterimol/B4: 3.68671  Sterimol/L: 19.5886 
 
 Surface and Volume Properties
  Accessible surface: 544.539  Positive charged surface: 421.722  Negative charged surface: 122.817  Volume: 259.25
  Hydrophobic surface: 414.969  Hydrophilic surface: 129.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.