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CHEMBRIDGE-ZINC02824067

 MMsINC code: MMs00720397
Type: Neutral
Formula: C12H18BrNO
SMILES:   Brc1ccccc1OCCCCN(C)C
InChI:   InChI=1/C12H18BrNO/c1-14(2)9-5-6-10-15-12-8-4-3-7-11(12)13/h3-4,7-8H,5-6,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.186 g/mol  logS: -2.82708  SlogP: 3.1697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285417  Sterimol/B1: 2.43359  Sterimol/B2: 2.7073  Sterimol/B3: 3.52192
  Sterimol/B4: 6.52267  Sterimol/L: 15.8621 
 
 Surface and Volume Properties
  Accessible surface: 499.042  Positive charged surface: 333.318  Negative charged surface: 165.724  Volume: 245.125
  Hydrophobic surface: 495.661  Hydrophilic surface: 3.381
 
 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


MMs00720398
CHEMBRIDGE-ZINC02824067