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PUBCHEM-ZINC02882856

 MMsINC code: MMs02953023
Type: Neutral
Formula: C11H15BrN2O2
SMILES:   Brc1cc(CNCC)c(OCC(=O)N)cc1
InChI:   InChI=1/C11H15BrN2O2/c1-2-14-6-8-5-9(12)3-4-10(8)16-7-11(13)15/h3-5,14H,2,6-7H2,1H3,(H2,13,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.157 g/mol  logS: -2.87192  SlogP: 1.6891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851639  Sterimol/B1: 2.18184  Sterimol/B2: 3.40054  Sterimol/B3: 4.06219
  Sterimol/B4: 9.47896  Sterimol/L: 11.7659 
 
 Surface and Volume Properties
  Accessible surface: 491.652  Positive charged surface: 292.541  Negative charged surface: 199.111  Volume: 240
  Hydrophobic surface: 337.961  Hydrophilic surface: 153.691
 
 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


MMs02953024
PUBCHEM-ZINC02882856