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PUBCHEM-ZINC06525018

 MMsINC code: MMs03783045
Type: Neutral
Formula: C12H6Cl2F5NO3
SMILES:   ClC(Cl)=CCOC1(OC(=O)Nc2c1c(F)c(F)cc2)C(F)(F)F
InChI:   InChI=1/C12H6Cl2F5NO3/c13-7(14)3-4-22-11(12(17,18)19)8-6(20-10(21)23-11)2-1-5(15)9(8)16/h1-3H,4H2,(H,20,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=51.5227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.08 g/mol  logS: -5.81563  SlogP: 5.4179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179757  Sterimol/B1: 4.00467  Sterimol/B2: 4.13608  Sterimol/B3: 4.4835
  Sterimol/B4: 5.07478  Sterimol/L: 13.8066 
 
 Surface and Volume Properties
  Accessible surface: 488.99  Positive charged surface: 143.495  Negative charged surface: 345.495  Volume: 251.625
  Hydrophobic surface: 312.569  Hydrophilic surface: 176.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.