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CHEMBRIDGE-ZINC02903234

 MMsINC code: MMs00739677
Type: Neutral
Formula: C12H18BrNO2
SMILES:   Brc1ccccc1OCCCCNCCO
InChI:   InChI=1/C12H18BrNO2/c13-11-5-1-2-6-12(11)16-10-4-3-7-14-8-9-15/h1-2,5-6,14-15H,3-4,7-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.185 g/mol  logS: -2.49359  SlogP: 2.19  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188729  Sterimol/B1: 2.43252  Sterimol/B2: 2.55779  Sterimol/B3: 2.88688
  Sterimol/B4: 6.79822  Sterimol/L: 17.1367 
 
 Surface and Volume Properties
  Accessible surface: 524.276  Positive charged surface: 336.18  Negative charged surface: 188.096  Volume: 252.375
  Hydrophobic surface: 455.465  Hydrophilic surface: 68.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00739678
CHEMBRIDGE-ZINC02903234