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CHEMBLOCK-ZINC06645919

 MMsINC code: MMs00581228
Type: Neutral
Formula: C18H19O6P
SMILES:   P(O)(=O)(C(Cc1ccccc1)C(O)=O)C(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C18H19O6P/c19-17(20)15(11-13-7-3-1-4-8-13)25(23,24)16(18(21)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)(H,23,24)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.318 g/mol  logS: -2.66206  SlogP: 1.57834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258765  Sterimol/B1: 2.98957  Sterimol/B2: 3.69789  Sterimol/B3: 5.08729
  Sterimol/B4: 6.79237  Sterimol/L: 14.6397 
 
 Surface and Volume Properties
  Accessible surface: 554.774  Positive charged surface: 314.038  Negative charged surface: 240.735  Volume: 323.375
  Hydrophobic surface: 395.538  Hydrophilic surface: 159.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs00581229
CHEMBLOCK-ZINC06645919