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PUBCHEM-ZINC05851490

 MMsINC code: MMs03417002
Type: Neutral
Formula: C6H11NO5
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)/t2-,3+,4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=60.6094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.156 g/mol  logS: 1.10546  SlogP: -2.8745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188226  Sterimol/B1: 2.38041  Sterimol/B2: 2.56083  Sterimol/B3: 3.84735
  Sterimol/B4: 5.35905  Sterimol/L: 9.9422 
 
 Surface and Volume Properties
  Accessible surface: 329.584  Positive charged surface: 230.793  Negative charged surface: 98.7915  Volume: 147.625
  Hydrophobic surface: 101.209  Hydrophilic surface: 228.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03417003
PUBCHEM-ZINC05851490