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ACROSORGANICS-ZINC02242584

 MMsINC code: MMs00013199
Type: Neutral
Formula: C5H11BrO2
SMILES:   BrCCOCCOC
InChI:   InChI=1/C5H11BrO2/c1-7-4-5-8-3-2-6/h2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.045 g/mol  logS: -0.96935  SlogP: 1.0443  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0945117  Sterimol/B1: 2.58629  Sterimol/B2: 2.65516  Sterimol/B3: 4.21589
  Sterimol/B4: 4.27645  Sterimol/L: 11.0096 
 
 Surface and Volume Properties
  Accessible surface: 359.646  Positive charged surface: 258.726  Negative charged surface: 100.92  Volume: 146.75
  Hydrophobic surface: 258.726  Hydrophilic surface: 100.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.