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CHEMBRIDGE-ZINC02885580

 MMsINC code: MMs00735672
Type: Neutral
Formula: C15H22BrNO
SMILES:   Brc1ccc(OCCCCCN2CCCC2)cc1
InChI:   InChI=1/C15H22BrNO/c16-14-6-8-15(9-7-14)18-13-5-1-2-10-17-11-3-4-12-17/h6-9H,1-5,10-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.251 g/mol  logS: -3.58123  SlogP: 4.094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238532  Sterimol/B1: 2.51585  Sterimol/B2: 2.69209  Sterimol/B3: 3.4078
  Sterimol/B4: 5.155  Sterimol/L: 19.6452 
 
 Surface and Volume Properties
  Accessible surface: 569.628  Positive charged surface: 371.419  Negative charged surface: 198.209  Volume: 288.5
  Hydrophobic surface: 559.431  Hydrophilic surface: 10.197
 
 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


MMs00735673
CHEMBRIDGE-ZINC02885580