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NCID-ZINC01699065

 MMsINC code: MMs02329267
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+/m1/s1

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Potential Energy
Epot(MMFF94)=25.9352 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: 0.100622  Sterimol/B1: 2.5279  Sterimol/B2: 3.12749  Sterimol/B3: 3.3605
  Sterimol/B4: 7.27488  Sterimol/L: 11.7757 
 
 Surface and Volume Properties
  Accessible surface: 429.414  Positive charged surface: 239.499  Negative charged surface: 189.914  Volume: 204
  Hydrophobic surface: 193.537  Hydrophilic surface: 235.877
 
 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


MMs02329268
NCID-ZINC01699065