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BACHEM-ZINC02560841

 MMsINC code: MMs00483953
Type: Neutral
Formula: C7H12N2O5
SMILES:   OC(=O)CNC(=O)C(NC(=O)C)CO
InChI:   InChI=1/C7H12N2O5/c1-4(11)9-5(3-10)7(14)8-2-6(12)13/h5,10H,2-3H2,1H3,(H,8,14)(H,9,11)(H,12,13)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=32.0239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.182 g/mol  logS: 0.26366  SlogP: -2.3158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721771  Sterimol/B1: 2.56106  Sterimol/B2: 3.19868  Sterimol/B3: 3.35276
  Sterimol/B4: 4.87849  Sterimol/L: 14.1074 
 
 Surface and Volume Properties
  Accessible surface: 410.235  Positive charged surface: 271.97  Negative charged surface: 138.264  Volume: 175.75
  Hydrophobic surface: 170.16  Hydrophilic surface: 240.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00483954
BACHEM-ZINC02560841