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CHEMBRIDGE-ZINC04521846

 MMsINC code: MMs00770616
Type: Ionized
Formula: C14H19O10-
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C([O-])C1OC(=O)C
InChI:   InChI=1/C14H19O10/c1-6(15)20-5-10-12(21-7(2)16)13(22-8(3)17)11(19)14(24-10)23-9(4)18/h10-14H,5H2,1-4H3/q-1/t10-,11+,12-,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.296 g/mol  logS: -1.29385  SlogP: -0.5  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714252  Sterimol/B1: 2.90237  Sterimol/B2: 3.21911  Sterimol/B3: 4.10188
  Sterimol/B4: 9.49408  Sterimol/L: 14.2605 
 
 Surface and Volume Properties
  Accessible surface: 606.872  Positive charged surface: 349.474  Negative charged surface: 257.397  Volume: 300.125
  Hydrophobic surface: 411.326  Hydrophilic surface: 195.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs00770615
CHEMBRIDGE-ZINC04521846