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CHEMBRIDGE-ZINC02494397

 MMsINC code: MMs00711219
Type: Neutral
Formula: C16H24BrNO
SMILES:   Brc1ccccc1OCCCCCN1CCCCC1
InChI:   InChI=1/C16H24BrNO/c17-15-9-3-4-10-16(15)19-14-8-2-7-13-18-11-5-1-6-12-18/h3-4,9-10H,1-2,5-8,11-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.278 g/mol  logS: -3.783  SlogP: 4.4841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238651  Sterimol/B1: 2.50735  Sterimol/B2: 2.76658  Sterimol/B3: 3.58849
  Sterimol/B4: 6.58589  Sterimol/L: 18.8044 
 
 Surface and Volume Properties
  Accessible surface: 583.772  Positive charged surface: 389.181  Negative charged surface: 194.591  Volume: 302.5
  Hydrophobic surface: 581.297  Hydrophilic surface: 2.475
 
 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


MMs00711220
CHEMBRIDGE-ZINC02494397