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PUBCHEM-ZINC04523461

 MMsINC code: MMs03128119
Type: Neutral
Formula: C7H12N2O5
SMILES:   OC(=O)C(NC(=O)C(N)CC(O)=O)C
InChI:   InChI=1/C7H12N2O5/c1-3(7(13)14)9-6(12)4(8)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/t3-,4+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.182 g/mol  logS: 0.34472  SlogP: -1.6223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13314  Sterimol/B1: 2.25869  Sterimol/B2: 2.99322  Sterimol/B3: 4.59574
  Sterimol/B4: 5.12763  Sterimol/L: 12.8746 
 
 Surface and Volume Properties
  Accessible surface: 400.247  Positive charged surface: 255.21  Negative charged surface: 145.038  Volume: 174.875
  Hydrophobic surface: 106.381  Hydrophilic surface: 293.866
 
 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


MMs03128120
PUBCHEM-ZINC04523461