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CHEMBRIDGE-ZINC02823099

 MMsINC code: MMs00719698
Type: Ionized
Formula: C16H25BrNO3+
SMILES:   Brc1cc(OCCOCC[NH+]2CC(OC(C2)C)C)ccc1
InChI:   InChI=1/C16H24BrNO3/c1-13-11-18(12-14(2)21-13)6-7-19-8-9-20-16-5-3-4-15(17)10-16/h3-5,10,13-14H,6-9,11-12H2,1-2H3/p+1/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.284 g/mol  logS: -3.48769  SlogP: 1.5366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217343  Sterimol/B1: 2.41084  Sterimol/B2: 4.92577  Sterimol/B3: 5.83245
  Sterimol/B4: 6.27522  Sterimol/L: 13.5934 
 
 Surface and Volume Properties
  Accessible surface: 597.766  Positive charged surface: 401.639  Negative charged surface: 196.127  Volume: 323.75
  Hydrophobic surface: 532.228  Hydrophilic surface: 65.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00719697
CHEMBRIDGE-ZINC02823099