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NCID-ZINC01731777

 MMsINC code: MMs02354539
Type: Ionized
Formula: C6H9N2O5-
SMILES:   O=C(NCC(=O)[O-])C([NH3+])CC(=O)[O-]
InChI:   InChI=1/C6H10N2O5/c7-3(1-4(9)10)6(13)8-2-5(11)12/h3H,1-2,7H2,(H,8,13)(H,9,10)(H,11,12)/p-1/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-19.8243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.147 g/mol  logS: 0.17542  SlogP: -5.397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887483  Sterimol/B1: 2.55843  Sterimol/B2: 3.11815  Sterimol/B3: 3.52861
  Sterimol/B4: 4.25779  Sterimol/L: 12.3708 
 
 Surface and Volume Properties
  Accessible surface: 362.717  Positive charged surface: 201.307  Negative charged surface: 161.41  Volume: 154
  Hydrophobic surface: 91.3205  Hydrophilic surface: 271.3965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  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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Parent related molecule:


MMs02354538
NCID-ZINC01731777