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NCID-ZINC05809674

 MMsINC code: MMs02499459
Type: Ionized
Formula: C19H16O8-2
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(=O)[O-])C1(O)C[O-])c1cc(OC)ccc1
InChI:   InChI=1/C19H17O8/c1-24-11-4-2-3-10(5-11)16-12-6-14-15(26-9-25-14)7-13(12)27-19(23,8-20)17(16)18(21)22/h2-7,16-17,23H,8-9H2,1H3,(H,21,22)/q-1/p-1/t16-,17+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.329 g/mol  logS: -3.00224  SlogP: 0.4334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148321  Sterimol/B1: 2.68328  Sterimol/B2: 5.40683  Sterimol/B3: 5.48979
  Sterimol/B4: 6.81401  Sterimol/L: 14.3713 
 
 Surface and Volume Properties
  Accessible surface: 565.793  Positive charged surface: 327.119  Negative charged surface: 238.674  Volume: 318.375
  Hydrophobic surface: 354.435  Hydrophilic surface: 211.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 3  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:


MMs02499458
NCID-ZINC05809674