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BACHEM-ZINC02560970

 MMsINC code: MMs00484068
Type: Neutral
Formula: C9H12N2O5
SMILES:   OC(=O)C(NC(=O)C(N)CC(O)=O)CC#C
InChI:   InChI=1/C9H12N2O5/c1-2-3-6(9(15)16)11-8(14)5(10)4-7(12)13/h1,5-6H,3-4,10H2,(H,11,14)(H,12,13)(H,15,16)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=35.0653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.204 g/mol  logS: -0.12864  SlogP: -1.61889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130336  Sterimol/B1: 2.52619  Sterimol/B2: 2.85882  Sterimol/B3: 4.05506
  Sterimol/B4: 7.6622  Sterimol/L: 12.2686 
 
 Surface and Volume Properties
  Accessible surface: 438.437  Positive charged surface: 244.03  Negative charged surface: 194.407  Volume: 202.375
  Hydrophobic surface: 168.792  Hydrophilic surface: 269.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs00484069
BACHEM-ZINC02560970