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PUBCHEM-ZINC03736888

 MMsINC code: MMs03064273
Type: Neutral
Formula: C19H21Cl2NO3
SMILES:   Clc1cc(Cl)cc(C2NCCc3c2ccc(OC)c3OCC)c1OC
InChI:   InChI=1/C19H21Cl2NO3/c1-4-25-19-13-7-8-22-17(12(13)5-6-16(19)23-2)14-9-11(20)10-15(21)18(14)24-3/h5-6,9-10,17,22H,4,7-8H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.287 g/mol  logS: -5.02408  SlogP: 4.73987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191749  Sterimol/B1: 4.13221  Sterimol/B2: 5.08919  Sterimol/B3: 5.63415
  Sterimol/B4: 7.06997  Sterimol/L: 14.9396 
 
 Surface and Volume Properties
  Accessible surface: 617.146  Positive charged surface: 396.413  Negative charged surface: 220.733  Volume: 346.25
  Hydrophobic surface: 563.523  Hydrophilic surface: 53.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03064274
PUBCHEM-ZINC03736888