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ENAMINE-ZINC05059216

 MMsINC code: MMs01579952
Type: Neutral
Formula: C20H20BrNO3
SMILES:   Brc1ccccc1C(OC(C(=O)NC1CCCc2c1cccc2)C)=O
InChI:   InChI=1/C20H20BrNO3/c1-13(25-20(24)16-10-4-5-11-17(16)21)19(23)22-18-12-6-8-14-7-2-3-9-15(14)18/h2-5,7,9-11,13,18H,6,8,12H2,1H3,(H,22,23)/t13-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.288 g/mol  logS: -6.02554  SlogP: 4.28367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674621  Sterimol/B1: 1.969  Sterimol/B2: 4.54389  Sterimol/B3: 4.7125
  Sterimol/B4: 8.62306  Sterimol/L: 16.968 
 
 Surface and Volume Properties
  Accessible surface: 619.025  Positive charged surface: 336.692  Negative charged surface: 282.334  Volume: 345.875
  Hydrophobic surface: 554.75  Hydrophilic surface: 64.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.