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PUBCHEM-ZINC02945999

 MMsINC code: MMs02964420
Type: Neutral
Formula: C13H20O8
SMILES:   O(C(=O)C(CCCC(C(OC)=O)C(OC)=O)C(OC)=O)C
InChI:   InChI=1/C13H20O8/c1-18-10(14)8(11(15)19-2)6-5-7-9(12(16)20-3)13(17)21-4/h8-9H,5-7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.295 g/mol  logS: -1.65494  SlogP: 0.0811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327784  Sterimol/B1: 2.00652  Sterimol/B2: 2.62051  Sterimol/B3: 3.11595
  Sterimol/B4: 7.18914  Sterimol/L: 16.9758 
 
 Surface and Volume Properties
  Accessible surface: 571.256  Positive charged surface: 484.154  Negative charged surface: 87.1024  Volume: 277.75
  Hydrophobic surface: 462.182  Hydrophilic surface: 109.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.