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NCID-ZINC01599454

 MMsINC code: MMs02252738
Type: Neutral
Formula: C13H24O3
SMILES:   OC1(CCCCC1)C(OCC(CC)CC)=O
InChI:   InChI=1/C13H24O3/c1-3-11(4-2)10-16-12(14)13(15)8-6-5-7-9-13/h11,15H,3-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.332 g/mol  logS: -3.0285  SlogP: 2.661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619079  Sterimol/B1: 2.5394  Sterimol/B2: 2.94515  Sterimol/B3: 3.56479
  Sterimol/B4: 6.42574  Sterimol/L: 14.0604 
 
 Surface and Volume Properties
  Accessible surface: 483.249  Positive charged surface: 359.416  Negative charged surface: 123.833  Volume: 245.25
  Hydrophobic surface: 382.364  Hydrophilic surface: 100.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.