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PUBCHEM-ZINC02173137

 MMsINC code: MMs02880982
Type: Neutral
Formula: C11H23BrO2
SMILES:   BrC(CCCOCC)CCCOCC
InChI:   InChI=1/C11H23BrO2/c1-3-13-9-5-7-11(12)8-6-10-14-4-2/h11H,3-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.207 g/mol  logS: -2.43085  SlogP: 3.8032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234058  Sterimol/B1: 2.43506  Sterimol/B2: 3.19815  Sterimol/B3: 3.26236
  Sterimol/B4: 4.11508  Sterimol/L: 19.4608 
 
 Surface and Volume Properties
  Accessible surface: 531.531  Positive charged surface: 388.5  Negative charged surface: 143.031  Volume: 249.125
  Hydrophobic surface: 402.812  Hydrophilic surface: 128.719
 
 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.