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CHEMBRIDGE-ZINC04873522

 MMsINC code: MMs00808389
Type: Neutral
Formula: C15H22BrNO3
SMILES:   Brc1ccc(OCC(O)CN2CC(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/t11-,12+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.249 g/mol  logS: -3.1669  SlogP: 2.298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423724  Sterimol/B1: 2.44221  Sterimol/B2: 3.25317  Sterimol/B3: 3.61643
  Sterimol/B4: 6.8181  Sterimol/L: 18.6127 
 
 Surface and Volume Properties
  Accessible surface: 588.877  Positive charged surface: 355.525  Negative charged surface: 233.351  Volume: 299.625
  Hydrophobic surface: 486.968  Hydrophilic surface: 101.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00808390
CHEMBRIDGE-ZINC04873522