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BACHEM-ZINC02522588

 MMsINC code: MMs00483381
Type: Ionized
Formula: C7H11N2O6-
SMILES:   OCC([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C7H12N2O6/c8-3(2-10)6(13)9-4(7(14)15)1-5(11)12/h3-4,10H,1-2,8H2,(H,9,13)(H,11,12)(H,14,15)/p-1/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.173 g/mol  logS: 0.37796  SlogP: -6.0361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16914  Sterimol/B1: 3.28847  Sterimol/B2: 3.52144  Sterimol/B3: 3.79787
  Sterimol/B4: 4.8014  Sterimol/L: 10.8761 
 
 Surface and Volume Properties
  Accessible surface: 388.592  Positive charged surface: 231.023  Negative charged surface: 157.569  Volume: 177
  Hydrophobic surface: 98.4688  Hydrophilic surface: 290.1232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 1
  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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Parent related molecule:


MMs00483380
BACHEM-ZINC02522588