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PUBCHEM-ZINC05113584

 MMsINC code: MMs03201800
Type: Ionized
Formula: C6H11N2O5-
SMILES:   OCCN(CC(=O)NO)CC(=O)[O-]
InChI:   InChI=1/C6H12N2O5/c9-2-1-8(4-6(11)12)3-5(10)7-13/h9,13H,1-4H2,(H,7,10)(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.163 g/mol  logS: 0.37587  SlogP: -3.464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205759  Sterimol/B1: 2.57011  Sterimol/B2: 3.48129  Sterimol/B3: 4.04096
  Sterimol/B4: 6.22983  Sterimol/L: 10.2702 
 
 Surface and Volume Properties
  Accessible surface: 366.111  Positive charged surface: 208.776  Negative charged surface: 157.335  Volume: 161.875
  Hydrophobic surface: 132.136  Hydrophilic surface: 233.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03201799
PUBCHEM-ZINC05113584