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PUBCHEM-ZINC00340853

 MMsINC code: MMs02659201
Type: Ionized
Formula: C11H17O9-
SMILES:   O1C(C(OC)(OC)C(OC)=O)C([O-])C(OC)(OC)C1=O
InChI:   InChI=1/C11H17O9/c1-15-8(13)11(18-4,19-5)7-6(12)10(16-2,17-3)9(14)20-7/h6-7H,1-5H3/q-1/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.248 g/mol  logS: -1.10718  SlogP: -1.1379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29877  Sterimol/B1: 2.13852  Sterimol/B2: 3.64368  Sterimol/B3: 4.56387
  Sterimol/B4: 7.03895  Sterimol/L: 11.8534 
 
 Surface and Volume Properties
  Accessible surface: 472.699  Positive charged surface: 386.798  Negative charged surface: 85.9007  Volume: 254
  Hydrophobic surface: 379.004  Hydrophilic surface: 93.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02659200
PUBCHEM-ZINC00340853