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CHEMBRIDGE-ZINC02930873

 MMsINC code: MMs00741913
Type: Ionized
Formula: C12H19BrNO+
SMILES:   Brc1ccc(OCC[NH2+]C(C)(C)C)cc1
InChI:   InChI=1/C12H18BrNO/c1-12(2,3)14-8-9-15-11-6-4-10(13)5-7-11/h4-7,14H,8-9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.194 g/mol  logS: -3.24983  SlogP: 2.1898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751164  Sterimol/B1: 2.29937  Sterimol/B2: 3.09647  Sterimol/B3: 4.5767
  Sterimol/B4: 4.9594  Sterimol/L: 15.6568 
 
 Surface and Volume Properties
  Accessible surface: 490.976  Positive charged surface: 290.152  Negative charged surface: 200.825  Volume: 249.625
  Hydrophobic surface: 425.767  Hydrophilic surface: 65.209
 
 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:


MMs00741912
CHEMBRIDGE-ZINC02930873