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CHEMBRIDGE-ZINC02497158

 MMsINC code: MMs00711584
Type: Ionized
Formula: C14H21BrNO+
SMILES:   Brc1ccccc1OCCC[NH+]1CCCCC1
InChI:   InChI=1/C14H20BrNO/c15-13-7-2-3-8-14(13)17-12-6-11-16-9-4-1-5-10-16/h2-3,7-8H,1,4-6,9-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.232 g/mol  logS: -3.35507  SlogP: 2.2868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355891  Sterimol/B1: 2.46427  Sterimol/B2: 2.94121  Sterimol/B3: 3.61079
  Sterimol/B4: 6.40847  Sterimol/L: 16.6951 
 
 Surface and Volume Properties
  Accessible surface: 530.157  Positive charged surface: 351.03  Negative charged surface: 179.127  Volume: 273
  Hydrophobic surface: 507.282  Hydrophilic surface: 22.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00711583
CHEMBRIDGE-ZINC02497158