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PUBCHEM-ZINC04776205

 MMsINC code: MMs03169717
Type: Ionized
Formula: C14H17O7-
SMILES:   O1C2(O)C(OC(OC)C(O)C2[O-])COC1c1ccccc1
InChI:   InChI=1/C14H17O7/c1-18-13-10(15)11(16)14(17)9(20-13)7-19-12(21-14)8-5-3-2-4-6-8/h2-6,9-13,15,17H,7H2,1H3/q-1/t9-,10+,11-,12-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.283 g/mol  logS: -1.508  SlogP: 0.0474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660314  Sterimol/B1: 2.53819  Sterimol/B2: 2.80198  Sterimol/B3: 4.01768
  Sterimol/B4: 6.51529  Sterimol/L: 15.958 
 
 Surface and Volume Properties
  Accessible surface: 501.64  Positive charged surface: 326.341  Negative charged surface: 175.299  Volume: 259.5
  Hydrophobic surface: 399.435  Hydrophilic surface: 102.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 6
 
 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:


MMs03169716
PUBCHEM-ZINC04776205