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NCID-ZINC05105138

 MMsINC code: MMs02441427
Type: Neutral
Formula: C15H20BrNO
SMILES:   BrC(O)C1N(C1c1ccccc1)C1CCCCC1
InChI:   InChI=1/C15H20BrNO/c16-15(18)14-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1,3-4,7-8,12-15,18H,2,5-6,9-10H2/t13-,14+,15-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=63.7197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.235 g/mol  logS: -3.64803  SlogP: 3.9733  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.262673  Sterimol/B1: 2.18379  Sterimol/B2: 3.38253  Sterimol/B3: 4.47907
  Sterimol/B4: 8.64601  Sterimol/L: 12.1638 
 
 Surface and Volume Properties
  Accessible surface: 490.644  Positive charged surface: 294.28  Negative charged surface: 196.364  Volume: 274.5
  Hydrophobic surface: 358.785  Hydrophilic surface: 131.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02441428
NCID-ZINC05105138