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ASINEX-ZINC00228101

 MMsINC code: MMs00094727
Type: Neutral
Formula: C14H20BrNO2
SMILES:   Brc1cc(OC)c(OC)cc1CNC1CCCC1
InChI:   InChI=1/C14H20BrNO2/c1-17-13-7-10(12(15)8-14(13)18-2)9-16-11-5-3-4-6-11/h7-8,11,16H,3-6,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.223 g/mol  logS: -3.27245  SlogP: 3.7649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526285  Sterimol/B1: 2.3007  Sterimol/B2: 3.09158  Sterimol/B3: 3.70168
  Sterimol/B4: 8.3907  Sterimol/L: 15.2562 
 
 Surface and Volume Properties
  Accessible surface: 529.202  Positive charged surface: 384.44  Negative charged surface: 144.762  Volume: 276
  Hydrophobic surface: 495.064  Hydrophilic surface: 34.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00094728
ASINEX-ZINC00228101