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CHEMBRIDGE-ZINC04914110

 MMsINC code: MMs00811128
Type: Neutral
Formula: C12H18BrNO2
SMILES:   Brc1cc(OCCOCCN(C)C)ccc1
InChI:   InChI=1/C12H18BrNO2/c1-14(2)6-7-15-8-9-16-12-5-3-4-11(13)10-12/h3-5,10H,6-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.185 g/mol  logS: -2.56618  SlogP: 2.4061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100204  Sterimol/B1: 3.7119  Sterimol/B2: 3.73794  Sterimol/B3: 4.62747
  Sterimol/B4: 4.74439  Sterimol/L: 14.6808 
 
 Surface and Volume Properties
  Accessible surface: 526.391  Positive charged surface: 361.238  Negative charged surface: 165.152  Volume: 254.375
  Hydrophobic surface: 517.347  Hydrophilic surface: 9.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00811129
CHEMBRIDGE-ZINC04914110