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CHEMBRIDGE-ZINC02823099

 MMsINC code: MMs00719697
Type: Neutral
Formula: C16H24BrNO3
SMILES:   Brc1cc(OCCOCCN2CC(OC(C2)C)C)ccc1
InChI:   InChI=1/C16H24BrNO3/c1-13-11-18(12-14(2)21-13)6-7-19-8-9-20-16-5-3-4-15(17)10-16/h3-5,10,13-14H,6-9,11-12H2,1-2H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.276 g/mol  logS: -3.51208  SlogP: 2.9537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148438  Sterimol/B1: 2.81715  Sterimol/B2: 4.69037  Sterimol/B3: 4.88678
  Sterimol/B4: 6.225  Sterimol/L: 15.1073 
 
 Surface and Volume Properties
  Accessible surface: 611.546  Positive charged surface: 399.836  Negative charged surface: 211.709  Volume: 320.875
  Hydrophobic surface: 551.818  Hydrophilic surface: 59.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00719698
CHEMBRIDGE-ZINC02823099