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NCID-ZINC01599529

 MMsINC code: MMs02252801
Type: Neutral
Formula: C5H9BrO2
SMILES:   BrC(C(OC)=O)(C)C
InChI:   InChI=1/C5H9BrO2/c1-5(2,6)4(7)8-3/h1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.029 g/mol  logS: -1.74666  SlogP: 1.7528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160538  Sterimol/B1: 2.27568  Sterimol/B2: 2.56788  Sterimol/B3: 4.7876
  Sterimol/B4: 4.8503  Sterimol/L: 9.45274 
 
 Surface and Volume Properties
  Accessible surface: 318.656  Positive charged surface: 185.52  Negative charged surface: 133.136  Volume: 138.75
  Hydrophobic surface: 182.303  Hydrophilic surface: 136.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.