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CHEMBRIDGE-ZINC02809952

 MMsINC code: MMs00716812
Type: Neutral
Formula: C12H9Cl2O4P
SMILES:   Clc1ccc(OP(Oc2ccc(Cl)cc2)(O)=O)cc1
InChI:   InChI=1/C12H9Cl2O4P/c13-9-1-5-11(6-2-9)17-19(15,16)18-12-7-3-10(14)4-8-12/h1-8H,(H,15,16)

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Potential Energy
Epot(MMFF94)=20.4617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.08 g/mol  logS: -4.3935  SlogP: 3.4814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426491  Sterimol/B1: 2.45409  Sterimol/B2: 2.88065  Sterimol/B3: 3.93516
  Sterimol/B4: 4.93927  Sterimol/L: 16.7702 
 
 Surface and Volume Properties
  Accessible surface: 500.739  Positive charged surface: 185.033  Negative charged surface: 315.706  Volume: 252.875
  Hydrophobic surface: 420.778  Hydrophilic surface: 79.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.