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CHEMBRIDGE-ZINC03001149

 MMsINC code: MMs00749839
Type: Neutral
Formula: C15H22BrNO
SMILES:   Brc1cc(OCCCCN2CCCCC2)ccc1
InChI:   InChI=1/C15H22BrNO/c16-14-7-6-8-15(13-14)18-12-5-4-11-17-9-2-1-3-10-17/h6-8,13H,1-5,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6084 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: 0.0287612  Sterimol/B1: 2.95881  Sterimol/B2: 3.16014  Sterimol/B3: 3.48121
  Sterimol/B4: 6.05397  Sterimol/L: 17.1172 
 
 Surface and Volume Properties
  Accessible surface: 558.266  Positive charged surface: 359.994  Negative charged surface: 198.272  Volume: 287.125
  Hydrophobic surface: 549.885  Hydrophilic surface: 8.381
 
 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


MMs00749840
CHEMBRIDGE-ZINC03001149