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NCID-ZINC01731209

 MMsINC code: MMs02354110
Type: Neutral
Formula: C16H23Br2NO
SMILES:   Brc1cc(Br)cc(CNC2C(CCCC2C)(C)C)c1O
InChI:   InChI=1/C16H23Br2NO/c1-10-5-4-6-16(2,3)15(10)19-9-11-7-12(17)8-13(18)14(11)20/h7-8,10,15,19-20H,4-6,9H2,1-3H3/t10-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.174 g/mol  logS: -5.02066  SlogP: 5.488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100925  Sterimol/B1: 2.33446  Sterimol/B2: 3.29539  Sterimol/B3: 3.45166
  Sterimol/B4: 7.78574  Sterimol/L: 14.2221 
 
 Surface and Volume Properties
  Accessible surface: 556.238  Positive charged surface: 276.441  Negative charged surface: 279.797  Volume: 326.875
  Hydrophobic surface: 474.519  Hydrophilic surface: 81.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02354111
NCID-ZINC01731209