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SIAL-ZINC05260582

 MMsINC code: MMs03926947
Type: Ionized
Formula: C16H15O7-
SMILES:   O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1c2c(ccc1)cccc2
InChI:   InChI=1/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)/p-1/t11-,12+,13-,14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.289 g/mol  logS: -3.13402  SlogP: -1.2239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461819  Sterimol/B1: 3.08625  Sterimol/B2: 3.40722  Sterimol/B3: 3.4754
  Sterimol/B4: 6.38746  Sterimol/L: 14.3982 
 
 Surface and Volume Properties
  Accessible surface: 504.807  Positive charged surface: 260.586  Negative charged surface: 233.411  Volume: 275.25
  Hydrophobic surface: 318.519  Hydrophilic surface: 186.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs03926946
SIAL-ZINC05260582