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PUBCHEM-ZINC04237710

 MMsINC code: MMs03105558
Type: Ionized
Formula: C11H13BrNO3-
SMILES:   Brc1cc(C(N)C(=O)[O-])c(OCCC)cc1
InChI:   InChI=1/C11H14BrNO3/c1-2-5-16-9-4-3-7(12)6-8(9)10(13)11(14)15/h3-4,6,10H,2,5,13H2,1H3,(H,14,15)/p-1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.133 g/mol  logS: -2.97584  SlogP: 1.0831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102996  Sterimol/B1: 2.77317  Sterimol/B2: 3.5938  Sterimol/B3: 4.67283
  Sterimol/B4: 5.10919  Sterimol/L: 13.2933 
 
 Surface and Volume Properties
  Accessible surface: 452.742  Positive charged surface: 221.04  Negative charged surface: 231.701  Volume: 233.375
  Hydrophobic surface: 305.394  Hydrophilic surface: 147.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03105557
PUBCHEM-ZINC04237710