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PUBCHEM-ZINC01843573

 MMsINC code: MMs02822606
Type: Neutral
Formula: C17H20BrNO3
SMILES:   Brc1cc(CNC(C(O)c2ccccc2)C)c(O)c(OC)c1
InChI:   InChI=1/C17H20BrNO3/c1-11(16(20)12-6-4-3-5-7-12)19-10-13-8-14(18)9-15(22-2)17(13)21/h3-9,11,16,19-21H,10H2,1-2H3/t11-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.255 g/mol  logS: -3.79677  SlogP: 3.7369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421403  Sterimol/B1: 2.26994  Sterimol/B2: 2.49857  Sterimol/B3: 4.50526
  Sterimol/B4: 7.33535  Sterimol/L: 17.4297 
 
 Surface and Volume Properties
  Accessible surface: 583.264  Positive charged surface: 334.065  Negative charged surface: 249.199  Volume: 318.125
  Hydrophobic surface: 472.411  Hydrophilic surface: 110.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02822607
PUBCHEM-ZINC01843573