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PUBCHEM-ZINC03650915

 MMsINC code: MMs03033986
Type: Neutral
Formula: C6H12N2O3
SMILES:   OC(=O)C(NCC)CC(=O)N
InChI:   InChI=1/C6H12N2O3/c1-2-8-4(6(10)11)3-5(7)9/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.173 g/mol  logS: 0.15899  SlogP: -1.0755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980422  Sterimol/B1: 2.51429  Sterimol/B2: 2.74152  Sterimol/B3: 3.16481
  Sterimol/B4: 6.45733  Sterimol/L: 10.4863 
 
 Surface and Volume Properties
  Accessible surface: 352.366  Positive charged surface: 246.965  Negative charged surface: 105.401  Volume: 151
  Hydrophobic surface: 133.995  Hydrophilic surface: 218.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.