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CHEMBRIDGE-ZINC04279508

 MMsINC code: MMs00767390
Type: Ionized
Formula: C12H19BrNO2+
SMILES:   Brc1ccc(OCC(O)C[NH2+]C(C)C)cc1
InChI:   InChI=1/C12H18BrNO2/c1-9(2)14-7-11(15)8-16-12-5-3-10(13)4-6-12/h3-6,9,11,14-15H,7-8H2,1-2H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.193 g/mol  logS: -2.72008  SlogP: 1.1606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403234  Sterimol/B1: 2.37231  Sterimol/B2: 2.69415  Sterimol/B3: 4.33078
  Sterimol/B4: 4.99796  Sterimol/L: 17.6393 
 
 Surface and Volume Properties
  Accessible surface: 509.977  Positive charged surface: 308.348  Negative charged surface: 201.629  Volume: 255.75
  Hydrophobic surface: 415.721  Hydrophilic surface: 94.256
 
 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:


MMs00767389
CHEMBRIDGE-ZINC04279508