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NCID-ZINC01564970

 MMsINC code: MMs02226578
Type: Ionized
Formula: C11H12O10-2
SMILES:   O(C(C(OC(=O)C)C(=O)[O-])C(OC(=O)C)C(=O)[O-])C(=O)C
InChI:   InChI=1/C11H14O10/c1-4(12)19-7(8(10(15)16)20-5(2)13)9(11(17)18)21-6(3)14/h7-9H,1-3H3,(H,15,16)(H,17,18)/p-2/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.207 g/mol  logS: -1.34971  SlogP: -3.7187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232622  Sterimol/B1: 2.75884  Sterimol/B2: 4.49445  Sterimol/B3: 5.71056
  Sterimol/B4: 6.939  Sterimol/L: 12.8216 
 
 Surface and Volume Properties
  Accessible surface: 499.153  Positive charged surface: 221.703  Negative charged surface: 277.45  Volume: 247
  Hydrophobic surface: 269.016  Hydrophilic surface: 230.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 4  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: 0
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Parent related molecule:


MMs02226577
NCID-ZINC01564970