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FRINTON-ZINC01733932

 MMsINC code: MMs01727940
Type: Neutral
Formula: C9H9BrO2
SMILES:   BrC(CC(O)=O)c1ccccc1
InChI:   InChI=1/C9H9BrO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.073 g/mol  logS: -2.32973  SlogP: 2.6928  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0866573  Sterimol/B1: 2.59112  Sterimol/B2: 3.57278  Sterimol/B3: 3.94739
  Sterimol/B4: 4.84137  Sterimol/L: 12.1416 
 
 Surface and Volume Properties
  Accessible surface: 378.048  Positive charged surface: 175.326  Negative charged surface: 202.722  Volume: 177.125
  Hydrophobic surface: 216.208  Hydrophilic surface: 161.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01727941
FRINTON-ZINC01733932