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CHEMBRIDGE-ZINC04810856

 MMsINC code: MMs00789386
Type: Neutral
Formula: C15H24BrNO
SMILES:   Brc1cc(CNC(C)(C)C)c(OCC(C)C)cc1
InChI:   InChI=1/C15H24BrNO/c1-11(2)10-18-14-7-6-13(16)8-12(14)9-17-15(3,4)5/h6-8,11,17H,9-10H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.267 g/mol  logS: -3.97853  SlogP: 4.6384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122058  Sterimol/B1: 2.13936  Sterimol/B2: 2.55252  Sterimol/B3: 4.94384
  Sterimol/B4: 10.0763  Sterimol/L: 12.7967 
 
 Surface and Volume Properties
  Accessible surface: 539.56  Positive charged surface: 312.891  Negative charged surface: 226.669  Volume: 297.375
  Hydrophobic surface: 438.171  Hydrophilic surface: 101.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00789387
CHEMBRIDGE-ZINC04810856