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ENAMINE-ZINC03268114

 MMsINC code: MMs01340754
Type: Tautomer
Formula: C10H10BrO3-
SMILES:   Brc1ccc(OCCCC(=O)[O-])cc1
InChI:   InChI=1/C10H11BrO3/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.091 g/mol  logS: -2.86563  SlogP: 1.358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182101  Sterimol/B1: 2.38247  Sterimol/B2: 2.38376  Sterimol/B3: 2.52299
  Sterimol/B4: 5.18468  Sterimol/L: 15.7316 
 
 Surface and Volume Properties
  Accessible surface: 439.109  Positive charged surface: 199.807  Negative charged surface: 239.302  Volume: 204.25
  Hydrophobic surface: 336.233  Hydrophilic surface: 102.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01340753
ENAMINE-ZINC03268114