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PUBCHEM-ZINC05851490

 MMsINC code: MMs03417003
Type: Ionized
Formula: C6H10NO5-
SMILES:   OC1C(O)C(O)CNC1C(=O)[O-]
InChI:   InChI=1/C6H11NO5/c8-2-1-7-3(6(11)12)5(10)4(2)9/h2-5,7-10H,1H2,(H,11,12)/p-1/t2-,3+,4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=57.9676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.148 g/mol  logS: 0.84501  SlogP: -4.2092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289069  Sterimol/B1: 2.47785  Sterimol/B2: 2.67256  Sterimol/B3: 3.62913
  Sterimol/B4: 5.94784  Sterimol/L: 9.38721 
 
 Surface and Volume Properties
  Accessible surface: 324.853  Positive charged surface: 199.781  Negative charged surface: 125.072  Volume: 143.875
  Hydrophobic surface: 105.173  Hydrophilic surface: 219.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs03417002
PUBCHEM-ZINC05851490