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IBS-ZINC04023810

 MMsINC code: MMs01874446
Type: Neutral
Formula: C13H22O4
SMILES:   O1C(COC(=O)CCCCCCCCC1=O)C
InChI:   InChI=1/C13H22O4/c1-11-10-16-12(14)8-6-4-2-3-5-7-9-13(15)17-11/h11H,2-10H2,1H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.315 g/mol  logS: -3.11119  SlogP: 2.5957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179171  Sterimol/B1: 1.969  Sterimol/B2: 4.55666  Sterimol/B3: 5.11462
  Sterimol/B4: 5.67284  Sterimol/L: 10.8985 
 
 Surface and Volume Properties
  Accessible surface: 444.956  Positive charged surface: 330.012  Negative charged surface: 114.944  Volume: 245.25
  Hydrophobic surface: 362.524  Hydrophilic surface: 82.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.