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CHEMBRIDGE-ZINC02822494

 MMsINC code: MMs00719319
Type: Ionized
Formula: C12H19BrNO+
SMILES:   Brc1ccc(OCC[NH2+]C(CC)C)cc1
InChI:   InChI=1/C12H18BrNO/c1-3-10(2)14-8-9-15-12-6-4-11(13)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.194 g/mol  logS: -3.12439  SlogP: 2.1898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456896  Sterimol/B1: 2.38856  Sterimol/B2: 2.97663  Sterimol/B3: 3.20198
  Sterimol/B4: 6.43014  Sterimol/L: 15.5214 
 
 Surface and Volume Properties
  Accessible surface: 494.167  Positive charged surface: 298.605  Negative charged surface: 195.562  Volume: 248.875
  Hydrophobic surface: 438.073  Hydrophilic surface: 56.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00719318
CHEMBRIDGE-ZINC02822494