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PUBCHEM-ZINC04098725

 MMsINC code: MMs03091207
Type: Ionized
Formula: C16H15O8-
SMILES:   O(C(=O)\C=C\c1cc(O)c(O)cc1)C1CC(=CC(O)C1O)C(=O)[O-]
InChI:   InChI=1/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/p-1/b4-2+/t12-,13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.288 g/mol  logS: -1.94591  SlogP: -1.1754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564377  Sterimol/B1: 2.82175  Sterimol/B2: 4.13358  Sterimol/B3: 4.46437
  Sterimol/B4: 5.19615  Sterimol/L: 17.8564 
 
 Surface and Volume Properties
  Accessible surface: 561.005  Positive charged surface: 310.134  Negative charged surface: 250.871  Volume: 285.25
  Hydrophobic surface: 259.386  Hydrophilic surface: 301.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03091206
PUBCHEM-ZINC04098725