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NCID-ZINC01699068

 MMsINC code: MMs02329273
Type: Neutral
Formula: C8H14BrNO3
SMILES:   BrC(C(=O)NC(CCC)C(O)=O)C
InChI:   InChI=1/C8H14BrNO3/c1-3-4-6(8(12)13)10-7(11)5(2)9/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=25.9335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.108 g/mol  logS: -2.22389  SlogP: 1.5592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100633  Sterimol/B1: 2.52797  Sterimol/B2: 3.12731  Sterimol/B3: 3.36086
  Sterimol/B4: 7.27495  Sterimol/L: 11.7758 
 
 Surface and Volume Properties
  Accessible surface: 426.843  Positive charged surface: 237.579  Negative charged surface: 189.264  Volume: 204.125
  Hydrophobic surface: 191.9  Hydrophilic surface: 234.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02329274
NCID-ZINC01699068