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PUBCHEM-ZINC04831375

 MMsINC code: MMs03177135
Type: Neutral
Formula: C13H20O8
SMILES:   O1C(C)C(OC(=O)C)C(OC)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C13H20O8/c1-6-10(19-7(2)14)11(17-5)12(20-8(3)15)13(18-6)21-9(4)16/h6,10-13H,1-5H3/t6-,10+,11+,12+,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9429 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: 0.501182  Sterimol/B1: 2.35275  Sterimol/B2: 4.20508  Sterimol/B3: 5.21442
  Sterimol/B4: 8.19745  Sterimol/L: 12.7473 
 
 Surface and Volume Properties
  Accessible surface: 534.04  Positive charged surface: 365.273  Negative charged surface: 168.767  Volume: 273.625
  Hydrophobic surface: 415.933  Hydrophilic surface: 118.107
 
 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.