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PUBCHEM-ZINC02861588

 MMsINC code: MMs02944420
Type: Neutral
Formula: C16H17BrClNO2
SMILES:   Brc1cc(CNCCO)c(OCc2ccccc2Cl)cc1
InChI:   InChI=1/C16H17BrClNO2/c17-14-5-6-16(13(9-14)10-19-7-8-20)21-11-12-3-1-2-4-15(12)18/h1-6,9,19-20H,7-8,10-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.674 g/mol  logS: -4.5658  SlogP: 4.2962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834356  Sterimol/B1: 2.59488  Sterimol/B2: 4.23012  Sterimol/B3: 4.4051
  Sterimol/B4: 8.09723  Sterimol/L: 14.3034 
 
 Surface and Volume Properties
  Accessible surface: 582.181  Positive charged surface: 289.039  Negative charged surface: 293.141  Volume: 309.125
  Hydrophobic surface: 511.454  Hydrophilic surface: 70.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02944421
PUBCHEM-ZINC02861588