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CHEMBRIDGE-ZINC03002175

 MMsINC code: MMs00750551
Type: Neutral
Formula: C13H18BrNO
SMILES:   Brc1cc(OCCCN2CCCC2)ccc1
InChI:   InChI=1/C13H18BrNO/c14-12-5-3-6-13(11-12)16-10-4-9-15-7-1-2-8-15/h3,5-6,11H,1-2,4,7-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.197 g/mol  logS: -3.17769  SlogP: 3.3138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332654  Sterimol/B1: 2.89391  Sterimol/B2: 2.89392  Sterimol/B3: 3.2272
  Sterimol/B4: 6.187  Sterimol/L: 15.7279 
 
 Surface and Volume Properties
  Accessible surface: 508.779  Positive charged surface: 314.66  Negative charged surface: 194.119  Volume: 251.25
  Hydrophobic surface: 498.178  Hydrophilic surface: 10.601
 
 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


MMs00750552
CHEMBRIDGE-ZINC03002175