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NCID-ZINC01640900

 MMsINC code: MMs02282932
Type: Neutral
Formula: C13H24O4
SMILES:   O(C(=O)CCC)CC(COC(=O)CCC)(C)C
InChI:   InChI=1/C13H24O4/c1-5-7-11(14)16-9-13(3,4)10-17-12(15)8-6-2/h5-10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.331 g/mol  logS: -2.46089  SlogP: 2.6992  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0342708  Sterimol/B1: 2.99358  Sterimol/B2: 3.62389  Sterimol/B3: 3.62437
  Sterimol/B4: 3.62763  Sterimol/L: 19.4659 
 
 Surface and Volume Properties
  Accessible surface: 540.53  Positive charged surface: 397.103  Negative charged surface: 143.427  Volume: 257.625
  Hydrophobic surface: 399.195  Hydrophilic surface: 141.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.