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NCID-ZINC05105136

 MMsINC code: MMs02441424
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)=219.968 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: 0.346988  Sterimol/B1: 2.82154  Sterimol/B2: 2.9499  Sterimol/B3: 5.28598
  Sterimol/B4: 7.75219  Sterimol/L: 10.3571 
 
 Surface and Volume Properties
  Accessible surface: 460.406  Positive charged surface: 270.963  Negative charged surface: 189.443  Volume: 268.375
  Hydrophobic surface: 346.688  Hydrophilic surface: 113.718
 
 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: no related molecules available.