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SIAL-ZINC04977580

 MMsINC code: MMs03926683
Type: Neutral
Formula: C7H13BrO
SMILES:   BrCCC(CCC=O)C
InChI:   InChI=1/C7H13BrO/c1-7(4-5-8)3-2-6-9/h6-7H,2-5H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.084 g/mol  logS: -1.71907  SlogP: 2.3866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110621  Sterimol/B1: 2.06215  Sterimol/B2: 2.58294  Sterimol/B3: 3.25379
  Sterimol/B4: 4.89385  Sterimol/L: 12.5468 
 
 Surface and Volume Properties
  Accessible surface: 364.644  Positive charged surface: 200.91  Negative charged surface: 163.734  Volume: 165
  Hydrophobic surface: 187.442  Hydrophilic surface: 177.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.