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ASINEX-ZINC04703387

 MMsINC code: MMs00362011
Type: Neutral
Formula: C17H20BrNO3
SMILES:   Brc1cc(OC)c(OC)cc1CNCc1ccc(OC)cc1
InChI:   InChI=1/C17H20BrNO3/c1-20-14-6-4-12(5-7-14)10-19-11-13-8-16(21-2)17(22-3)9-15(13)18/h4-9,19H,10-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.255 g/mol  logS: -4.13481  SlogP: 4.2975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111625  Sterimol/B1: 2.19539  Sterimol/B2: 5.09258  Sterimol/B3: 5.16985
  Sterimol/B4: 6.20869  Sterimol/L: 17.1546 
 
 Surface and Volume Properties
  Accessible surface: 601.381  Positive charged surface: 416.32  Negative charged surface: 185.061  Volume: 318
  Hydrophobic surface: 554.633  Hydrophilic surface: 46.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00362012
ASINEX-ZINC04703387