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CHEMBRIDGE-ZINC02822894

 MMsINC code: MMs00719543
Type: Neutral
Formula: C16H24BrNO
SMILES:   Brc1cc(OCCCCN2CC(CCC2)C)ccc1
InChI:   InChI=1/C16H24BrNO/c1-14-6-5-10-18(13-14)9-2-3-11-19-16-8-4-7-15(17)12-16/h4,7-8,12,14H,2-3,5-6,9-11,13H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.278 g/mol  logS: -3.783  SlogP: 4.34  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282045  Sterimol/B1: 2.58423  Sterimol/B2: 2.86839  Sterimol/B3: 3.91705
  Sterimol/B4: 6.23997  Sterimol/L: 18.2662 
 
 Surface and Volume Properties
  Accessible surface: 584.237  Positive charged surface: 380.188  Negative charged surface: 204.049  Volume: 303.375
  Hydrophobic surface: 555.007  Hydrophilic surface: 29.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00719544
CHEMBRIDGE-ZINC02822894