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CHEMBRIDGE-ZINC02824015

 MMsINC code: MMs00720357
Type: Neutral
Formula: C11H16BrNO
SMILES:   Brc1cc(OCCCN(C)C)ccc1
InChI:   InChI=1/C11H16BrNO/c1-13(2)7-4-8-14-11-6-3-5-10(12)9-11/h3,5-6,9H,4,7-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.159 g/mol  logS: -2.62531  SlogP: 2.7796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033519  Sterimol/B1: 2.375  Sterimol/B2: 3.59541  Sterimol/B3: 4.37616
  Sterimol/B4: 4.7821  Sterimol/L: 14.7198 
 
 Surface and Volume Properties
  Accessible surface: 470.398  Positive charged surface: 302.775  Negative charged surface: 167.623  Volume: 228.25
  Hydrophobic surface: 461.737  Hydrophilic surface: 8.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00720358
CHEMBRIDGE-ZINC02824015