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PUBCHEM-ZINC02556316

 MMsINC code: MMs02900463
Type: Neutral
Formula: C7H13BrO2
SMILES:   BrCCCCCC(OC)=O
InChI:   InChI=1/C7H13BrO2/c1-10-7(9)5-3-2-4-6-8/h2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.17244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.083 g/mol  logS: -1.57947  SlogP: 2.1147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0416153  Sterimol/B1: 2.37498  Sterimol/B2: 2.37554  Sterimol/B3: 2.94765
  Sterimol/B4: 3.13068  Sterimol/L: 14.6549 
 
 Surface and Volume Properties
  Accessible surface: 401.03  Positive charged surface: 257.063  Negative charged surface: 143.967  Volume: 171.875
  Hydrophobic surface: 262.225  Hydrophilic surface: 138.805
 
 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.