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CHEMBRIDGE-ZINC04873522

 MMsINC code: MMs00808390
Type: Ionized
Formula: C15H23BrNO3+
SMILES:   Brc1ccc(OCC(O)C[NH+]2CC(OC(C2)C)C)cc1
InChI:   InChI=1/C15H22BrNO3/c1-11-7-17(8-12(2)20-11)9-14(18)10-19-15-5-3-13(16)4-6-15/h3-6,11-12,14,18H,7-10H2,1-2H3/p+1/t11-,12+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.257 g/mol  logS: -3.14251  SlogP: 0.8809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451631  Sterimol/B1: 2.40764  Sterimol/B2: 2.54634  Sterimol/B3: 4.02933
  Sterimol/B4: 6.95697  Sterimol/L: 18.5217 
 
 Surface and Volume Properties
  Accessible surface: 587.851  Positive charged surface: 371.599  Negative charged surface: 216.252  Volume: 304.625
  Hydrophobic surface: 489.115  Hydrophilic surface: 98.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00808389
CHEMBRIDGE-ZINC04873522