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CHEMBRIDGE-ZINC02846090

 MMsINC code: MMs00725908
Type: Neutral
Formula: C18H22BrNO3
SMILES:   Brc1cc(cc(OCC)c1OCc1ccccc1)CNCCO
InChI:   InChI=1/C18H22BrNO3/c1-2-22-17-11-15(12-20-8-9-21)10-16(19)18(17)23-13-14-6-4-3-5-7-14/h3-7,10-11,20-21H,2,8-9,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.282 g/mol  logS: -4.2091  SlogP: 4.0415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447707  Sterimol/B1: 2.4197  Sterimol/B2: 3.42105  Sterimol/B3: 3.66056
  Sterimol/B4: 9.79435  Sterimol/L: 18.4533 
 
 Surface and Volume Properties
  Accessible surface: 635.01  Positive charged surface: 403.414  Negative charged surface: 231.596  Volume: 338.5
  Hydrophobic surface: 527.32  Hydrophilic surface: 107.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00725909
CHEMBRIDGE-ZINC02846090