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CHEMBRIDGE-ZINC02824110

 MMsINC code: MMs00720434
Type: Neutral
Formula: C11H16BrNO
SMILES:   Brc1ccc(OCCCN(C)C)cc1
InChI:   InChI=1/C11H16BrNO/c1-13(2)8-3-9-14-11-6-4-10(12)5-7-11/h4-7H,3,8-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.348 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: 0.0323865  Sterimol/B1: 2.4205  Sterimol/B2: 2.93403  Sterimol/B3: 3.55886
  Sterimol/B4: 4.7429  Sterimol/L: 16.1641 
 
 Surface and Volume Properties
  Accessible surface: 469.179  Positive charged surface: 303.774  Negative charged surface: 165.405  Volume: 229.125
  Hydrophobic surface: 460.518  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


MMs00720435
CHEMBRIDGE-ZINC02824110