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CHEMBRIDGE-ZINC03106085

 MMsINC code: MMs00752361
Type: Neutral
Formula: C15H22BrNO
SMILES:   Brc1ccccc1OCCCCN1CCCCC1
InChI:   InChI=1/C15H22BrNO/c16-14-8-2-3-9-15(14)18-13-7-6-12-17-10-4-1-5-11-17/h2-3,8-9H,1,4-7,10-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1459 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: 0.0287737  Sterimol/B1: 2.53036  Sterimol/B2: 2.87695  Sterimol/B3: 3.55644
  Sterimol/B4: 6.6825  Sterimol/L: 17.1165 
 
 Surface and Volume Properties
  Accessible surface: 551.819  Positive charged surface: 360.965  Negative charged surface: 190.854  Volume: 286.125
  Hydrophobic surface: 549.578  Hydrophilic surface: 2.241
 
 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


MMs00752362
CHEMBRIDGE-ZINC03106085