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PUBCHEM-ZINC02971506

 MMsINC code: MMs02969741
Type: Neutral
Formula: C15H22BrNO3
SMILES:   Brc1ccc(OCC(OCCN(C(C)(C)C)C)=O)cc1
InChI:   InChI=1/C15H22BrNO3/c1-15(2,3)17(4)9-10-19-14(18)11-20-13-7-5-12(16)6-8-13/h5-8H,9-11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.249 g/mol  logS: -3.81334  SlogP: 3.1014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0391397  Sterimol/B1: 2.48441  Sterimol/B2: 2.65946  Sterimol/B3: 4.66568
  Sterimol/B4: 5.62971  Sterimol/L: 18.5399 
 
 Surface and Volume Properties
  Accessible surface: 573.805  Positive charged surface: 338.342  Negative charged surface: 235.463  Volume: 303.5
  Hydrophobic surface: 477.292  Hydrophilic surface: 96.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02969742
PUBCHEM-ZINC02971506