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CHEMBRIDGE-ZINC04705923

 MMsINC code: MMs00779136
Type: Neutral
Formula: C10H14BrNO
SMILES:   Brc1cc(OCCN(C)C)ccc1
InChI:   InChI=1/C10H14BrNO/c1-12(2)6-7-13-10-5-3-4-9(11)8-10/h3-5,8H,6-7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.132 g/mol  logS: -2.42354  SlogP: 2.3895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829624  Sterimol/B1: 2.3715  Sterimol/B2: 4.13804  Sterimol/B3: 4.52275
  Sterimol/B4: 4.73554  Sterimol/L: 12.8546 
 
 Surface and Volume Properties
  Accessible surface: 441.836  Positive charged surface: 280.605  Negative charged surface: 161.232  Volume: 208.625
  Hydrophobic surface: 435.63  Hydrophilic surface: 6.206
 
 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


MMs00779137
CHEMBRIDGE-ZINC04705923