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NCID-ZINC01757856

 MMsINC code: MMs02365608
Type: Neutral
Formula: C6H11BrO2
SMILES:   BrC(C(C)(C)C)C(O)=O
InChI:   InChI=1/C6H11BrO2/c1-6(2,3)4(7)5(8)9/h4H,1-3H3,(H,8,9)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.056 g/mol  logS: -1.61243  SlogP: 2.3005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.429268  Sterimol/B1: 2.11009  Sterimol/B2: 4.10458  Sterimol/B3: 4.1223
  Sterimol/B4: 4.64511  Sterimol/L: 9.23572 
 
 Surface and Volume Properties
  Accessible surface: 322.503  Positive charged surface: 161.025  Negative charged surface: 161.478  Volume: 150.625
  Hydrophobic surface: 125.029  Hydrophilic surface: 197.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02365609
NCID-ZINC01757856