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CHEMBRIDGE-ZINC02822413

 MMsINC code: MMs00719276
Type: Ionized
Formula: C14H23BrNO2+
SMILES:   Brc1ccc(OCCOCC[NH2+]C(CC)C)cc1
InChI:   InChI=1/C14H22BrNO2/c1-3-12(2)16-8-9-17-10-11-18-14-6-4-13(15)5-7-14/h4-7,12,16H,3,8-11H2,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.247 g/mol  logS: -3.26703  SlogP: 2.2064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097631  Sterimol/B1: 2.37575  Sterimol/B2: 2.69791  Sterimol/B3: 4.49882
  Sterimol/B4: 7.18289  Sterimol/L: 16.0143 
 
 Surface and Volume Properties
  Accessible surface: 565.773  Positive charged surface: 371.776  Negative charged surface: 193.997  Volume: 291.5
  Hydrophobic surface: 509.655  Hydrophilic surface: 56.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00719275
CHEMBRIDGE-ZINC02822413