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BACHEM-ZINC02522590

 MMsINC code: MMs00483384
Type: Neutral
Formula: C6H12N2O4
SMILES:   OC(=O)CCNC(=O)C(N)CO
InChI:   InChI=1/C6H12N2O4/c7-4(3-9)6(12)8-2-1-5(10)11/h4,9H,1-3,7H2,(H,8,12)(H,10,11)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.172 g/mol  logS: 0.87031  SlogP: -2.1031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537863  Sterimol/B1: 2.66084  Sterimol/B2: 2.87681  Sterimol/B3: 3.25426
  Sterimol/B4: 4.01557  Sterimol/L: 12.9575 
 
 Surface and Volume Properties
  Accessible surface: 378.17  Positive charged surface: 266.79  Negative charged surface: 111.38  Volume: 158
  Hydrophobic surface: 131.008  Hydrophilic surface: 247.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.