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PUBCHEM-ZINC06439777

 MMsINC code: MMs03730373
Type: Neutral
Formula: C21H22ClF2NO3
SMILES:   Clc1cc(C(N2CC(CCC2)C(O)=O)c2ccc(F)cc2F)c(OCC)cc1
InChI:   InChI=1/C21H22ClF2NO3/c1-2-28-19-8-5-14(22)10-17(19)20(16-7-6-15(23)11-18(16)24)25-9-3-4-13(12-25)21(26)27/h5-8,10-11,13,20H,2-4,9,12H2,1H3,(H,26,27)/t13-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.86 g/mol  logS: -5.03077  SlogP: 4.9984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276643  Sterimol/B1: 2.28804  Sterimol/B2: 3.41489  Sterimol/B3: 8.30739
  Sterimol/B4: 8.5939  Sterimol/L: 13.8289 
 
 Surface and Volume Properties
  Accessible surface: 622.309  Positive charged surface: 358.36  Negative charged surface: 263.948  Volume: 362.125
  Hydrophobic surface: 509.501  Hydrophilic surface: 112.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.