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BACHEM-ZINC02391069

 MMsINC code: MMs00483064
Type: Ionized
Formula: C7H13N2O4-
SMILES:   OC(C(N)C(=O)NC(C(=O)[O-])C)C
InChI:   InChI=1/C7H14N2O4/c1-3(7(12)13)9-6(11)5(8)4(2)10/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)/p-1/t3-,4+,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.191 g/mol  logS: -0.16264  SlogP: -3.0509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10824  Sterimol/B1: 2.51513  Sterimol/B2: 3.29326  Sterimol/B3: 3.90004
  Sterimol/B4: 4.93721  Sterimol/L: 11.3788 
 
 Surface and Volume Properties
  Accessible surface: 384.814  Positive charged surface: 234.041  Negative charged surface: 150.773  Volume: 174
  Hydrophobic surface: 144.783  Hydrophilic surface: 240.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00483063
BACHEM-ZINC02391069