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NCID-ZINC01690181

 MMsINC code: MMs02322513
Type: Ionized
Formula: C7H10BrN2O4-
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)/p-1/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=19.8343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.071 g/mol  logS: -1.60062  SlogP: -1.7002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145941  Sterimol/B1: 2.70977  Sterimol/B2: 4.48025  Sterimol/B3: 4.52159
  Sterimol/B4: 4.67999  Sterimol/L: 10.9565 
 
 Surface and Volume Properties
  Accessible surface: 397.074  Positive charged surface: 183.012  Negative charged surface: 214.062  Volume: 193.625
  Hydrophobic surface: 114.617  Hydrophilic surface: 282.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02322512
NCID-ZINC01690181