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PUBCHEM-ZINC03581047

 MMsINC code: MMs03016942
Type: Ionized
Formula: C5H9N2O5-
SMILES:   OC(O)CC(NC(=O)N)C(=O)[O-]
InChI:   InChI=1/C5H10N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2-3,8-9H,1H2,(H,10,11)(H3,6,7,12)/p-1/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=-42.3054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.136 g/mol  logS: 0.35597  SlogP: -3.526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787874  Sterimol/B1: 2.45905  Sterimol/B2: 3.08378  Sterimol/B3: 3.40338
  Sterimol/B4: 5.01601  Sterimol/L: 10.5425 
 
 Surface and Volume Properties
  Accessible surface: 334.335  Positive charged surface: 194.116  Negative charged surface: 140.219  Volume: 140.375
  Hydrophobic surface: 60.0506  Hydrophilic surface: 274.2844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03016941
PUBCHEM-ZINC03581047