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CHEMBRIDGE-ZINC03000714

 MMsINC code: MMs00749525
Type: Ionized
Formula: C11H17BrNO2+
SMILES:   Brc1cc(OCC[NH2+]CCOC)ccc1
InChI:   InChI=1/C11H16BrNO2/c1-14-7-5-13-6-8-15-11-4-2-3-10(12)9-11/h2-4,9,13H,5-8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.166 g/mol  logS: -2.41084  SlogP: 1.0377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106741  Sterimol/B1: 2.3526  Sterimol/B2: 3.33796  Sterimol/B3: 4.67254
  Sterimol/B4: 5.97441  Sterimol/L: 14.6317 
 
 Surface and Volume Properties
  Accessible surface: 504.333  Positive charged surface: 344.772  Negative charged surface: 159.561  Volume: 241
  Hydrophobic surface: 470.043  Hydrophilic surface: 34.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00749524
CHEMBRIDGE-ZINC03000714