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BACHEM-ZINC02560970

 MMsINC code: MMs00484069
Type: Ionized
Formula: C9H11N2O5-
SMILES:   O=C(NC(CC#C)C(=O)[O-])C([NH3+])CC(=O)[O-]
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)/p-1/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=-11.2172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.196 g/mol  logS: -0.62515  SlogP: -5.00509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080252  Sterimol/B1: 2.47076  Sterimol/B2: 3.00075  Sterimol/B3: 3.15997
  Sterimol/B4: 7.42487  Sterimol/L: 12.5204 
 
 Surface and Volume Properties
  Accessible surface: 419.483  Positive charged surface: 215.369  Negative charged surface: 204.113  Volume: 199
  Hydrophobic surface: 163.702  Hydrophilic surface: 255.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  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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MMs00484068
BACHEM-ZINC02560970