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PUBCHEM-ZINC04096257

 MMsINC code: MMs03089815
Type: Ionized
Formula: C8H12NO7-
SMILES:   O1C(CO)C(O)C([O-])C(NC(=O)CO)C1=O
InChI:   InChI=1/C8H12NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-7,10-11,13H,1-2H2,(H,9,12)/q-1/t3-,5+,6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.184 g/mol  logS: 0.41852  SlogP: -3.4588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667985  Sterimol/B1: 2.83277  Sterimol/B2: 3.17696  Sterimol/B3: 3.18709
  Sterimol/B4: 5.08419  Sterimol/L: 12.9367 
 
 Surface and Volume Properties
  Accessible surface: 406.611  Positive charged surface: 252.638  Negative charged surface: 153.973  Volume: 186.75
  Hydrophobic surface: 161.022  Hydrophilic surface: 245.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03089814
PUBCHEM-ZINC04096257