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PUBCHEM-ZINC03129782

 MMsINC code: MMs02998158
Type: Neutral
Formula: C11H17BrO2
SMILES:   BrC#CCCCCCCCCC(O)=O
InChI:   InChI=1/C11H17BrO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-7,9H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.3759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.159 g/mol  logS: -4.20582  SlogP: 3.54761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252437  Sterimol/B1: 2.37493  Sterimol/B2: 2.3759  Sterimol/B3: 3.45077
  Sterimol/B4: 3.4578  Sterimol/L: 19.2687 
 
 Surface and Volume Properties
  Accessible surface: 508.751  Positive charged surface: 308.891  Negative charged surface: 199.86  Volume: 232.25
  Hydrophobic surface: 392.622  Hydrophilic surface: 116.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02998159
PUBCHEM-ZINC03129782