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CHEMBRIDGE-ZINC03003105

 MMsINC code: MMs00751025
Type: Ionized
Formula: C13H21BrNO+
SMILES:   Brc1cc(OCCCC[NH2+]C(C)C)ccc1
InChI:   InChI=1/C13H20BrNO/c1-11(2)15-8-3-4-9-16-13-7-5-6-12(14)10-13/h5-7,10-11,15H,3-4,8-9H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.221 g/mol  logS: -3.32616  SlogP: 2.5799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254414  Sterimol/B1: 2.31428  Sterimol/B2: 3.72664  Sterimol/B3: 4.19963
  Sterimol/B4: 4.9044  Sterimol/L: 17.4111 
 
 Surface and Volume Properties
  Accessible surface: 539.205  Positive charged surface: 334.386  Negative charged surface: 204.819  Volume: 267.375
  Hydrophobic surface: 473.632  Hydrophilic surface: 65.573
 
 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:


MMs00751024
CHEMBRIDGE-ZINC03003105