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ENAMINE-ZINC02581483

 MMsINC code: MMs01252085
Type: Neutral
Formula: C9H9BrO3
SMILES:   Brc1ccc(OC(C(O)=O)C)cc1
InChI:   InChI=1/C9H9BrO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.072 g/mol  logS: -2.8487  SlogP: 2.301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812949  Sterimol/B1: 2.33545  Sterimol/B2: 2.74722  Sterimol/B3: 3.79288
  Sterimol/B4: 4.87641  Sterimol/L: 13.3195 
 
 Surface and Volume Properties
  Accessible surface: 403.017  Positive charged surface: 177.877  Negative charged surface: 225.14  Volume: 186
  Hydrophobic surface: 282.453  Hydrophilic surface: 120.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01252086
ENAMINE-ZINC02581483