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CHEMBRIDGE-ZINC02845460

MMsINC code: MMs00725628

Type: Ionized
Formula: C16H18BrFNO2+
SMILES:   Brc1cc(C[NH2+]CCO)c(OCc2ccc(F)cc2)cc1
InChI:   InChI=1/C16H17BrFNO2/c17-14-3-6-16(13(9-14)10-19-7-8-20)21-11-12-1-4-15(18)5-2-12/h1-6,9,19-20H,7-8,10-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=42.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.227 g/mol  logS: -4.1021  SlogP: 2.7557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139447  Sterimol/B1: 2.50511  Sterimol/B2: 2.55151  Sterimol/B3: 4.83866
  Sterimol/B4: 7.17361  Sterimol/L: 15.7998 
 
 Surface and Volume Properties
  Accessible surface: 544.224  Positive charged surface: 308.406  Negative charged surface: 235.818  Volume: 301.25
  Hydrophobic surface: 479.051  Hydrophilic surface: 65.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs00725627
CHEMBRIDGE-ZINC02845460