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NCID-ZINC04964153

 MMsINC code: MMs02420819
Type: Neutral
Formula: C20H28O8P2S
SMILES:   S(c1ccc(OP(OCC)(OCC)=O)cc1)c1ccc(OP(OCC)(OCC)=O)cc1
InChI:   InChI=1/C20H28O8P2S/c1-5-23-29(21,24-6-2)27-17-9-13-19(14-10-17)31-20-15-11-18(12-16-20)28-30(22,25-7-3)26-8-4/h9-16H,5-8H2,1-4H3

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Potential Energy
Epot(MMFF94)=41.7388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.45 g/mol  logS: -5.90526  SlogP: 4.8172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674387  Sterimol/B1: 3.65824  Sterimol/B2: 4.06353  Sterimol/B3: 5.62139
  Sterimol/B4: 7.58868  Sterimol/L: 22.542 
 
 Surface and Volume Properties
  Accessible surface: 797.907  Positive charged surface: 486.494  Negative charged surface: 311.413  Volume: 438.625
  Hydrophobic surface: 564.465  Hydrophilic surface: 233.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.