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ACROSORGANICS-ZINC02034417

 MMsINC code: MMs00012524
Type: Neutral
Formula: C6H11BrO2
SMILES:   BrC(CCCC)C(O)=O
InChI:   InChI=1/C6H11BrO2/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.70458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.056 g/mol  logS: -2.23933  SlogP: 2.4446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089004  Sterimol/B1: 2.50924  Sterimol/B2: 3.0539  Sterimol/B3: 3.64912
  Sterimol/B4: 4.05677  Sterimol/L: 11.7026 
 
 Surface and Volume Properties
  Accessible surface: 352.097  Positive charged surface: 190.099  Negative charged surface: 161.998  Volume: 152.25
  Hydrophobic surface: 159.018  Hydrophilic surface: 193.079
 
 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


MMs00012525
ACROSORGANICS-ZINC02034417