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NCID-ZINC04726347

 MMsINC code: MMs02398336
Type: Neutral
Formula: C7H15NO7
SMILES:   OC(C(O)C(O)C(=O)N)C(O)C(O)CO
InChI:   InChI=1/C7H15NO7/c8-7(15)6(14)5(13)4(12)3(11)2(10)1-9/h2-6,9-14H,1H2,(H2,8,15)/t2-,3+,4+,5+,6+/m1/s1

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Potential Energy
Epot(MMFF94)=89.5459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.197 g/mol  logS: 1.34614  SlogP: -4.7315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079863  Sterimol/B1: 2.53181  Sterimol/B2: 3.03442  Sterimol/B3: 3.88099
  Sterimol/B4: 3.91703  Sterimol/L: 13.2822 
 
 Surface and Volume Properties
  Accessible surface: 396.785  Positive charged surface: 267.786  Negative charged surface: 128.999  Volume: 185.5
  Hydrophobic surface: 96.5474  Hydrophilic surface: 300.2376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: no related molecules available.