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ACROSORGANICS-ZINC01586362

 MMsINC code: MMs00009532
Type: Neutral
Formula: C4H7BrO2
SMILES:   BrC(CC)C(O)=O
InChI:   InChI=1/C4H7BrO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=7.87954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.002 g/mol  logS: -1.20889  SlogP: 1.6644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161129  Sterimol/B1: 2.53585  Sterimol/B2: 2.90896  Sterimol/B3: 3.52414
  Sterimol/B4: 4.19296  Sterimol/L: 9.21423 
 
 Surface and Volume Properties
  Accessible surface: 291.064  Positive charged surface: 135.785  Negative charged surface: 155.279  Volume: 118.75
  Hydrophobic surface: 98.8321  Hydrophilic surface: 192.2319
 
 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


MMs00009533
ACROSORGANICS-ZINC01586362