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PUBCHEM-ZINC06169232

 MMsINC code: MMs03577643
Type: Neutral
Formula: C17H18BrNO4
SMILES:   Brc1ccccc1OCC(=O)c1ccc(O)c(CN(C)C)c1O
InChI:   InChI=1/C17H18BrNO4/c1-19(2)9-12-14(20)8-7-11(17(12)22)15(21)10-23-16-6-4-3-5-13(16)18/h3-8,20,22H,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.238 g/mol  logS: -3.77245  SlogP: 3.45  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240053  Sterimol/B1: 2.44608  Sterimol/B2: 3.88956  Sterimol/B3: 3.94376
  Sterimol/B4: 6.61567  Sterimol/L: 17.7794 
 
 Surface and Volume Properties
  Accessible surface: 583.544  Positive charged surface: 349.737  Negative charged surface: 233.807  Volume: 317.875
  Hydrophobic surface: 482.036  Hydrophilic surface: 101.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03577644
PUBCHEM-ZINC06169232