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KEYORGANICS-ZINC04105247

 MMsINC code: MMs02123055
Type: Neutral
Formula: C13H20O6
SMILES:   O1C(C(=O)C(O)C1=O)C1OC(OC1)CCCCCC
InChI:   InChI=1/C13H20O6/c1-2-3-4-5-6-9-17-7-8(18-9)12-10(14)11(15)13(16)19-12/h8-9,11-12,15H,2-7H2,1H3/t8-,9-,11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.297 g/mol  logS: -3.18107  SlogP: 0.5537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283153  Sterimol/B1: 2.97867  Sterimol/B2: 3.16313  Sterimol/B3: 3.88343
  Sterimol/B4: 4.19811  Sterimol/L: 18.541 
 
 Surface and Volume Properties
  Accessible surface: 531.469  Positive charged surface: 380.07  Negative charged surface: 151.398  Volume: 254.75
  Hydrophobic surface: 338.873  Hydrophilic surface: 192.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.