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ALFAAESAR-ZINC05224698

 MMsINC code: MMs00025349
Type: Neutral
Formula: C20H16O10P2
SMILES:   P(Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(O)cc1)(OP(O)(O)=O)(O)=
O
InChI:   InChI=1/C20H16O10P2/c21-15-9-5-13(6-10-15)20(18-4-2-1-3-17(18)19(22)28-20)14-7-11-16(12-8-14)29-32(26,27)30-31(23,24)25/h1-12,21H,(H,26,27)(H2,23,24,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.52877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.286 g/mol  logS: -4.34322  SlogP: 1.6141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135045  Sterimol/B1: 2.2591  Sterimol/B2: 3.40801  Sterimol/B3: 5.85667
  Sterimol/B4: 9.93296  Sterimol/L: 17.3934 
 
 Surface and Volume Properties
  Accessible surface: 684.991  Positive charged surface: 328.021  Negative charged surface: 356.97  Volume: 375.5
  Hydrophobic surface: 348.786  Hydrophilic surface: 336.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.