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CHEMBRIDGE-ZINC02931447

 MMsINC code: MMs00742026
Type: Ionized
Formula: C11H17BrNO2+
SMILES:   Brc1ccc(OCC[NH2+]CCOC)cc1
InChI:   InChI=1/C11H16BrNO2/c1-14-8-6-13-7-9-15-11-4-2-10(12)3-5-11/h2-5,13H,6-9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5534 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: 0.103091  Sterimol/B1: 2.2878  Sterimol/B2: 2.50222  Sterimol/B3: 4.6301
  Sterimol/B4: 6.09551  Sterimol/L: 15.5299 
 
 Surface and Volume Properties
  Accessible surface: 497.939  Positive charged surface: 341.036  Negative charged surface: 156.904  Volume: 240.125
  Hydrophobic surface: 464.157  Hydrophilic surface: 33.782
 
 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:


MMs00742025
CHEMBRIDGE-ZINC02931447