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NCID-ZINC04721271

 MMsINC code: MMs02397013
Type: Neutral
Formula: C13H20O8
SMILES:   O1C(C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC
InChI:   InChI=1/C13H20O8/c1-6-10(19-7(2)14)11(20-8(3)15)12(21-9(4)16)13(17-5)18-6/h6,10-13H,1-5H3/t6-,10-,11-,12-,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.295 g/mol  logS: -1.47919  SlogP: 0.1727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280234  Sterimol/B1: 2.33261  Sterimol/B2: 4.23575  Sterimol/B3: 4.67786
  Sterimol/B4: 7.41531  Sterimol/L: 14.0424 
 
 Surface and Volume Properties
  Accessible surface: 535.797  Positive charged surface: 362.052  Negative charged surface: 173.745  Volume: 273
  Hydrophobic surface: 415.44  Hydrophilic surface: 120.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.