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CHEMBRIDGE-ZINC02931447

 MMsINC code: MMs00742025
Type: Neutral
Formula: C11H16BrNO2
SMILES:   Brc1ccc(OCCNCCOC)cc1
InChI:   InChI=1/C11H16BrNO2/c1-14-8-6-13-7-9-15-11-4-2-10(12)3-5-11/h2-5,13H,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.158 g/mol  logS: -2.43523  SlogP: 2.0639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833246  Sterimol/B1: 2.3231  Sterimol/B2: 2.5439  Sterimol/B3: 4.50932
  Sterimol/B4: 5.8851  Sterimol/L: 16.2395 
 
 Surface and Volume Properties
  Accessible surface: 502.117  Positive charged surface: 332.102  Negative charged surface: 170.015  Volume: 237.375
  Hydrophobic surface: 478.216  Hydrophilic surface: 23.901
 
 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


MMs00742026
CHEMBRIDGE-ZINC02931447