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CHEMDIV-ZINC02949767

 MMsINC code: MMs00897077
Type: Neutral
Formula: C11H14BrNO3
SMILES:   Brc1ccc(OCC(=O)NCCOC)cc1
InChI:   InChI=1/C11H14BrNO3/c1-15-7-6-13-11(14)8-16-10-4-2-9(12)3-5-10/h2-5H,6-8H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.141 g/mol  logS: -2.84086  SlogP: 1.5905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192244  Sterimol/B1: 2.32521  Sterimol/B2: 2.67221  Sterimol/B3: 3.35561
  Sterimol/B4: 5.40435  Sterimol/L: 17.231 
 
 Surface and Volume Properties
  Accessible surface: 507.301  Positive charged surface: 309.906  Negative charged surface: 197.395  Volume: 235.875
  Hydrophobic surface: 440.613  Hydrophilic surface: 66.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.