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PUBCHEM-ZINC05649252

 MMsINC code: MMs03335357
Type: Neutral
Formula: C11H22O2
SMILES:   OC(=O)CCC(CC(CCC)C)C
InChI:   InChI=1/C11H22O2/c1-4-5-9(2)8-10(3)6-7-11(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -3.91727  SlogP: 3.3136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112309  Sterimol/B1: 2.56472  Sterimol/B2: 3.41814  Sterimol/B3: 4.17822
  Sterimol/B4: 5.55202  Sterimol/L: 13.588 
 
 Surface and Volume Properties
  Accessible surface: 441.912  Positive charged surface: 311.724  Negative charged surface: 130.188  Volume: 211.875
  Hydrophobic surface: 280.138  Hydrophilic surface: 161.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03335358
PUBCHEM-ZINC05649252