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PUBCHEM-ZINC05830039

 MMsINC code: MMs03404924
Type: Neutral
Formula: C7H13NO7
SMILES:   O1C(O)(C(=O)N)C(O)C(O)C(O)C1CO
InChI:   InChI=1/C7H13NO7/c8-6(13)7(14)5(12)4(11)3(10)2(1-9)15-7/h2-5,9-12,14H,1H2,(H2,8,13)/t2-,3-,4+,5-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=85.4731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.181 g/mol  logS: 0.79616  SlogP: -4.3659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216915  Sterimol/B1: 2.866  Sterimol/B2: 3.04249  Sterimol/B3: 3.98696
  Sterimol/B4: 5.76737  Sterimol/L: 9.51591 
 
 Surface and Volume Properties
  Accessible surface: 384.498  Positive charged surface: 260.002  Negative charged surface: 124.496  Volume: 178.875
  Hydrophobic surface: 80.8219  Hydrophilic surface: 303.6761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03404925
PUBCHEM-ZINC05830039