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PUBCHEM-ZINC03796127

 MMsINC code: MMs03076430
Type: Ionized
Formula: C6H8NO4-
SMILES:   O=C([O-])C1CC([NH2+]C1)C(=O)[O-]
InChI:   InChI=1/C6H9NO4/c8-5(9)3-1-4(6(10)11)7-2-3/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/p-1/t3-,4+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.63478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.133 g/mol  logS: 0.04724  SlogP: -4.5619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305177  Sterimol/B1: 2.28425  Sterimol/B2: 3.10074  Sterimol/B3: 3.41618
  Sterimol/B4: 4.51116  Sterimol/L: 9.86055 
 
 Surface and Volume Properties
  Accessible surface: 305.549  Positive charged surface: 174.832  Negative charged surface: 130.716  Volume: 128.875
  Hydrophobic surface: 110.779  Hydrophilic surface: 194.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03076429
PUBCHEM-ZINC03796127