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CHEMBRIDGE-ZINC04279510

 MMsINC code: MMs00767394
Type: Ionized
Formula: C13H21BrNO2+
SMILES:   Brc1ccc(OCC(O)C[NH2+]C(C)(C)C)cc1
InChI:   InChI=1/C13H20BrNO2/c1-13(2,3)15-8-11(16)9-17-12-6-4-10(14)5-7-12/h4-7,11,15-16H,8-9H2,1-3H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.22 g/mol  logS: -3.04729  SlogP: 1.5507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504848  Sterimol/B1: 2.4632  Sterimol/B2: 2.8551  Sterimol/B3: 4.70975
  Sterimol/B4: 4.89412  Sterimol/L: 17.5392 
 
 Surface and Volume Properties
  Accessible surface: 529.688  Positive charged surface: 316.896  Negative charged surface: 212.791  Volume: 273.25
  Hydrophobic surface: 430.923  Hydrophilic surface: 98.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00767393
CHEMBRIDGE-ZINC04279510