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CHEMDIV-ZINC02266507

 MMsINC code: MMs00872667
Type: Neutral
Formula: C10H11BrN2O3
SMILES:   Brc1cc(cnc1)C(=O)NCCCC(O)=O
InChI:   InChI=1/C10H11BrN2O3/c11-8-4-7(5-12-6-8)10(16)13-3-1-2-9(14)15/h4-6H,1-3H2,(H,13,16)(H,14,15)

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Potential Energy
Epot(MMFF94)=23.0254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.113 g/mol  logS: -1.44279  SlogP: 1.4387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126863  Sterimol/B1: 2.37544  Sterimol/B2: 2.37617  Sterimol/B3: 2.9144
  Sterimol/B4: 4.61117  Sterimol/L: 16.7922 
 
 Surface and Volume Properties
  Accessible surface: 467.565  Positive charged surface: 261.951  Negative charged surface: 205.614  Volume: 222.75
  Hydrophobic surface: 309.388  Hydrophilic surface: 158.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00872668
CHEMDIV-ZINC02266507