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NCID-ZINC01690183

 MMsINC code: MMs02322516
Type: Neutral
Formula: C7H11BrN2O4
SMILES:   BrC(C(=O)NC(CC(=O)N)C(O)=O)C
InChI:   InChI=1/C7H11BrN2O4/c1-3(8)6(12)10-4(7(13)14)2-5(9)11/h3-4H,2H2,1H3,(H2,9,11)(H,10,12)(H,13,14)/t3-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=23.1996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.079 g/mol  logS: -1.34017  SlogP: -0.3655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975014  Sterimol/B1: 2.5934  Sterimol/B2: 3.77527  Sterimol/B3: 3.87552
  Sterimol/B4: 5.94666  Sterimol/L: 11.0465 
 
 Surface and Volume Properties
  Accessible surface: 415.307  Positive charged surface: 222.084  Negative charged surface: 193.223  Volume: 193.875
  Hydrophobic surface: 105.367  Hydrophilic surface: 309.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02322517
NCID-ZINC01690183