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NCID-ZINC01700087

 MMsINC code: MMs02329918
Type: Neutral
Formula: C16H24BrNO
SMILES:   Brc1ccc(cc1)C(=O)CN(CC(C)C)CC(C)C
InChI:   InChI=1/C16H24BrNO/c1-12(2)9-18(10-13(3)4)11-16(19)14-5-7-15(17)8-6-14/h5-8,12-13H,9-11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.278 g/mol  logS: -4.13957  SlogP: 4.2458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184012  Sterimol/B1: 2.12391  Sterimol/B2: 2.51818  Sterimol/B3: 4.73169
  Sterimol/B4: 8.79171  Sterimol/L: 15.1213 
 
 Surface and Volume Properties
  Accessible surface: 558.928  Positive charged surface: 322.475  Negative charged surface: 236.453  Volume: 305.375
  Hydrophobic surface: 475.925  Hydrophilic surface: 83.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02329919
NCID-ZINC01700087