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CHEMBRIDGE-ZINC02825526

 MMsINC code: MMs00721040
Type: Neutral
Formula: C13H20BrNO
SMILES:   Brc1cc(OCCCNC(CC)C)ccc1
InChI:   InChI=1/C13H20BrNO/c1-3-11(2)15-8-5-9-16-13-7-4-6-12(14)10-13/h4,6-7,10-11,15H,3,5,8-9H2,1-2H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.213 g/mol  logS: -3.35055  SlogP: 3.6061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525336  Sterimol/B1: 2.22795  Sterimol/B2: 2.83868  Sterimol/B3: 4.62862
  Sterimol/B4: 6.15944  Sterimol/L: 15.8802 
 
 Surface and Volume Properties
  Accessible surface: 525.231  Positive charged surface: 309.46  Negative charged surface: 215.77  Volume: 262
  Hydrophobic surface: 468.749  Hydrophilic surface: 56.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00721041
CHEMBRIDGE-ZINC02825526