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NCID-ZINC01569100

 MMsINC code: MMs02229789
Type: Neutral
Formula: C21H18Cl3O4P
SMILES:   Clc1cccc(C)c1OP(Oc1c(cccc1Cl)C)(Oc1c(cccc1Cl)C)=O
InChI:   InChI=1/C21H18Cl3O4P/c1-13-7-4-10-16(22)19(13)26-29(25,27-20-14(2)8-5-11-17(20)23)28-21-15(3)9-6-12-18(21)24/h4-12H,1-3H3

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Potential Energy
Epot(MMFF94)=212.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.704 g/mol  logS: -7.65646  SlogP: 7.14676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246826  Sterimol/B1: 4.5123  Sterimol/B2: 4.70325  Sterimol/B3: 5.56628
  Sterimol/B4: 5.56676  Sterimol/L: 14.271 
 
 Surface and Volume Properties
  Accessible surface: 575.81  Positive charged surface: 286.039  Negative charged surface: 289.771  Volume: 383.875
  Hydrophobic surface: 558.525  Hydrophilic surface: 17.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.