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PUBCHEM-ZINC05131709

 MMsINC code: MMs03206581
Type: Neutral
Formula: C7H14N2O5
SMILES:   OC(CNC(=O)CC(N)C(O)=O)CO
InChI:   InChI=1/C7H14N2O5/c8-5(7(13)14)1-6(12)9-2-4(11)3-10/h4-5,10-11H,1-3,8H2,(H,9,12)(H,13,14)/t4-,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.198 g/mol  logS: 1.07285  SlogP: -2.7422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479487  Sterimol/B1: 2.64412  Sterimol/B2: 3.15725  Sterimol/B3: 3.23957
  Sterimol/B4: 4.12103  Sterimol/L: 14.463 
 
 Surface and Volume Properties
  Accessible surface: 420.38  Positive charged surface: 297.606  Negative charged surface: 122.774  Volume: 181.375
  Hydrophobic surface: 140.465  Hydrophilic surface: 279.915
 
 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: no related molecules available.