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BACHEM-ZINC02384800

 MMsINC code: MMs00482866
Type: Neutral
Formula: C6H12N2O4
SMILES:   OC(=O)C(NC(=O)C(N)CO)C
InChI:   InChI=1/C6H12N2O4/c1-3(6(11)12)8-5(10)4(7)2-9/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.172 g/mol  logS: 0.42502  SlogP: -2.1047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773816  Sterimol/B1: 2.36216  Sterimol/B2: 2.60146  Sterimol/B3: 3.23264
  Sterimol/B4: 5.13059  Sterimol/L: 11.3217 
 
 Surface and Volume Properties
  Accessible surface: 371.548  Positive charged surface: 255.859  Negative charged surface: 115.689  Volume: 157
  Hydrophobic surface: 118.375  Hydrophilic surface: 253.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.