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CHEMBRIDGE-ZINC02845037

 MMsINC code: MMs00725341
Type: Neutral
Formula: C11H16BrNO
SMILES:   Brc1cc(ccc1OCCCNC)C
InChI:   InChI=1/C11H16BrNO/c1-9-4-5-11(10(12)8-9)14-7-3-6-13-2/h4-5,8,13H,3,6-7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.159 g/mol  logS: -2.96828  SlogP: 2.74582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185409  Sterimol/B1: 2.31932  Sterimol/B2: 2.50609  Sterimol/B3: 2.94579
  Sterimol/B4: 6.34658  Sterimol/L: 15.7827 
 
 Surface and Volume Properties
  Accessible surface: 477.737  Positive charged surface: 305.764  Negative charged surface: 171.973  Volume: 226.5
  Hydrophobic surface: 451.579  Hydrophilic surface: 26.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00725342
CHEMBRIDGE-ZINC02845037