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NCID-ZINC01718714

 MMsINC code: MMs02344016
Type: Neutral
Formula: C12H23BrO2
SMILES:   BrCCCCCCCCCCC(OC)=O
InChI:   InChI=1/C12H23BrO2/c1-15-12(14)10-8-6-4-2-3-5-7-9-11-13/h2-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.1249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.218 g/mol  logS: -4.15557  SlogP: 4.0652  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0197655  Sterimol/B1: 2.37548  Sterimol/B2: 2.37552  Sterimol/B3: 2.69621
  Sterimol/B4: 3.19726  Sterimol/L: 21.0306 
 
 Surface and Volume Properties
  Accessible surface: 559.302  Positive charged surface: 393.502  Negative charged surface: 165.8  Volume: 261.625
  Hydrophobic surface: 420.355  Hydrophilic surface: 138.947
 
 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.