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CHEMBRIDGE-ZINC02494181

 MMsINC code: MMs00711121
Type: Neutral
Formula: C14H22BrNO
SMILES:   Brc1ccc(OCCCCN(CC)CC)cc1
InChI:   InChI=1/C14H22BrNO/c1-3-16(4-2)11-5-6-12-17-14-9-7-13(15)8-10-14/h7-10H,3-6,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.24 g/mol  logS: -3.4815  SlogP: 3.9499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405232  Sterimol/B1: 2.1222  Sterimol/B2: 2.44932  Sterimol/B3: 4.36412
  Sterimol/B4: 6.38594  Sterimol/L: 17.3483 
 
 Surface and Volume Properties
  Accessible surface: 555.598  Positive charged surface: 342.454  Negative charged surface: 213.144  Volume: 281.125
  Hydrophobic surface: 505.341  Hydrophilic surface: 50.257
 
 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


MMs00711122
CHEMBRIDGE-ZINC02494181