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PUBCHEM-ZINC05724670

 MMsINC code: MMs03360017
Type: Ionized
Formula: C16H15O9-
SMILES:   O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1cc2OC(=O)C=C(c2cc1)C
InChI:   InChI=1/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/p-1/t11-,12-,13+,14+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.287 g/mol  logS: -2.97266  SlogP: -2.0548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107518  Sterimol/B1: 3.26458  Sterimol/B2: 3.42819  Sterimol/B3: 5.44182
  Sterimol/B4: 6.22201  Sterimol/L: 14.3706 
 
 Surface and Volume Properties
  Accessible surface: 530.37  Positive charged surface: 279.987  Negative charged surface: 250.384  Volume: 291.125
  Hydrophobic surface: 267.474  Hydrophilic surface: 262.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 2  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:


MMs03360016
PUBCHEM-ZINC05724670