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NCID-ZINC04991701

 MMsINC code: MMs02425390
Type: Neutral
Formula: C18H20O6
SMILES:   OC(C(c1ccccc1)c1ccccc1)C(O)C(O)C(O)C(O)=O
InChI:   InChI=1/C18H20O6/c19-14(15(20)16(21)17(22)18(23)24)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-17,19-22H,(H,23,24)/t14-,15+,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.352 g/mol  logS: -2.24805  SlogP: 0.3467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160526  Sterimol/B1: 2.52618  Sterimol/B2: 3.55913  Sterimol/B3: 4.1926
  Sterimol/B4: 8.18926  Sterimol/L: 14.5704 
 
 Surface and Volume Properties
  Accessible surface: 547.925  Positive charged surface: 323.611  Negative charged surface: 224.314  Volume: 306.5
  Hydrophobic surface: 365.957  Hydrophilic surface: 181.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules


MMs02425391
NCID-ZINC04991701