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NCID-ZINC01867150

 MMsINC code: MMs02375485
Type: Neutral
Formula: C6H11BrO2
SMILES:   BrCCC(OCCC)=O
InChI:   InChI=1/C6H11BrO2/c1-2-5-9-6(8)3-4-7/h2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.362251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.056 g/mol  logS: -1.50314  SlogP: 1.7246  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0456673  Sterimol/B1: 2.37484  Sterimol/B2: 2.37594  Sterimol/B3: 2.91853
  Sterimol/B4: 2.95676  Sterimol/L: 13.5626 
 
 Surface and Volume Properties
  Accessible surface: 374.484  Positive charged surface: 214.204  Negative charged surface: 160.28  Volume: 154.375
  Hydrophobic surface: 213.644  Hydrophilic surface: 160.84
 
 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.