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CHEMBRIDGE-ZINC02845102

 MMsINC code: MMs00725382
Type: Neutral
Formula: C10H14BrNO
SMILES:   Brc1ccc(OCCCNC)cc1
InChI:   InChI=1/C10H14BrNO/c1-12-7-2-8-13-10-5-3-9(11)4-6-10/h3-6,12H,2,7-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.132 g/mol  logS: -2.49436  SlogP: 2.4374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197942  Sterimol/B1: 2.4028  Sterimol/B2: 2.42559  Sterimol/B3: 3.54113
  Sterimol/B4: 4.30625  Sterimol/L: 16.1412 
 
 Surface and Volume Properties
  Accessible surface: 451.128  Positive charged surface: 276.582  Negative charged surface: 174.546  Volume: 210.375
  Hydrophobic surface: 418.276  Hydrophilic surface: 32.852
 
 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


MMs00725383
CHEMBRIDGE-ZINC02845102