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CHEMBRIDGE-ZINC03001086

 MMsINC code: MMs00749779
Type: Neutral
Formula: C14H20BrNO
SMILES:   Brc1cc(OCCCCN2CCCC2)ccc1
InChI:   InChI=1/C14H20BrNO/c15-13-6-5-7-14(12-13)17-11-4-3-10-16-8-1-2-9-16/h5-7,12H,1-4,8-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.224 g/mol  logS: -3.37946  SlogP: 3.7039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282848  Sterimol/B1: 2.83852  Sterimol/B2: 3.11165  Sterimol/B3: 3.3358
  Sterimol/B4: 6.08892  Sterimol/L: 16.937 
 
 Surface and Volume Properties
  Accessible surface: 538.106  Positive charged surface: 340.079  Negative charged surface: 198.027  Volume: 269.75
  Hydrophobic surface: 527.684  Hydrophilic surface: 10.422
 
 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


MMs00749780
CHEMBRIDGE-ZINC03001086