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CHEMBLOCK-ZINC04343922

 MMsINC code: MMs00548331
Type: Neutral
Formula: C6H9BrO2
SMILES:   BrCC1(CCOC1=O)C
InChI:   InChI=1/C6H9BrO2/c1-6(4-7)2-3-9-5(6)8/h2-4H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.04 g/mol  logS: -1.4011  SlogP: 1.3345  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.452372  Sterimol/B1: 2.34751  Sterimol/B2: 2.72763  Sterimol/B3: 4.40576
  Sterimol/B4: 4.90011  Sterimol/L: 9.28944 
 
 Surface and Volume Properties
  Accessible surface: 317.172  Positive charged surface: 171.821  Negative charged surface: 145.35  Volume: 143
  Hydrophobic surface: 169.868  Hydrophilic surface: 147.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.