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CHEMBRIDGE-ZINC02825151

 MMsINC code: MMs00720754
Type: Neutral
Formula: C12H18BrNO2
SMILES:   Brc1ccccc1OCCOCCN(C)C
InChI:   InChI=1/C12H18BrNO2/c1-14(2)7-8-15-9-10-16-12-6-4-3-5-11(12)13/h3-6H,7-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4652 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: 0.10093  Sterimol/B1: 2.55942  Sterimol/B2: 3.70428  Sterimol/B3: 4.64115
  Sterimol/B4: 5.74554  Sterimol/L: 14.6894 
 
 Surface and Volume Properties
  Accessible surface: 519.057  Positive charged surface: 362.481  Negative charged surface: 156.576  Volume: 254.75
  Hydrophobic surface: 514.615  Hydrophilic surface: 4.442
 
 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


MMs00720755
CHEMBRIDGE-ZINC02825151