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PUBCHEM-ZINC00347919

 MMsINC code: MMs02660742
Type: Neutral
Formula: C9H13BrO2
SMILES:   BrC=1C2OC(OC2CCC=1)(C)C
InChI:   InChI=1/C9H13BrO2/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h4,7-8H,3,5H2,1-2H3/t7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.105 g/mol  logS: -2.63247  SlogP: 2.688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203584  Sterimol/B1: 3.38937  Sterimol/B2: 3.71293  Sterimol/B3: 4.20441
  Sterimol/B4: 4.6321  Sterimol/L: 10.0583 
 
 Surface and Volume Properties
  Accessible surface: 380.313  Positive charged surface: 209.181  Negative charged surface: 171.133  Volume: 185.125
  Hydrophobic surface: 307.709  Hydrophilic surface: 72.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.