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FDA-ZINC01530910

 MMsINC code: MMs01725579
Type: Neutral
Formula: C21H25ClN2O3
SMILES:   Clc1ccc(cc1)C(N1CCN(CC1)CCOCC(O)=O)c1ccccc1
InChI:   InChI=1/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.895 g/mol  logS: -3.94373  SlogP: 3.2437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152184  Sterimol/B1: 2.43874  Sterimol/B2: 3.46875  Sterimol/B3: 5.15812
  Sterimol/B4: 9.95713  Sterimol/L: 17.2994 
 
 Surface and Volume Properties
  Accessible surface: 674.143  Positive charged surface: 424.914  Negative charged surface: 249.229  Volume: 372.625
  Hydrophobic surface: 563.973  Hydrophilic surface: 110.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01725580
FDA-ZINC01530910