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NCID-ZINC05201818

 MMsINC code: MMs02447695
Type: Ionized
Formula: C8H12NO6-
SMILES:   O1COC2C(OCOC2C(=O)[O-])C1CN
InChI:   InChI=1/C8H13NO6/c9-1-4-5-6(14-2-12-4)7(8(10)11)15-3-13-5/h4-7H,1-3,9H2,(H,10,11)/p-1/t4-,5+,6+,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.185 g/mol  logS: 0.18257  SlogP: -2.822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188408  Sterimol/B1: 2.37158  Sterimol/B2: 2.45756  Sterimol/B3: 4.44928
  Sterimol/B4: 6.30434  Sterimol/L: 11.4569 
 
 Surface and Volume Properties
  Accessible surface: 379.89  Positive charged surface: 259.116  Negative charged surface: 120.773  Volume: 181.875
  Hydrophobic surface: 155.36  Hydrophilic surface: 224.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 2  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:


MMs02447694
NCID-ZINC05201818