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CHEMDIV-ZINC04000005

 MMsINC code: MMs00922128
Type: Neutral
Formula: C13H19NO7
SMILES:   O(C(=O)c1ccccc1N)CC(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C13H19NO7/c14-8-4-2-1-3-7(8)13(20)21-6-10(17)12(19)11(18)9(16)5-15/h1-4,9-12,15-19H,5-6,14H2/t9-,10-,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=115.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.295 g/mol  logS: -0.47479  SlogP: -2.1385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307258  Sterimol/B1: 2.55867  Sterimol/B2: 3.08038  Sterimol/B3: 3.28708
  Sterimol/B4: 6.08482  Sterimol/L: 18.0518 
 
 Surface and Volume Properties
  Accessible surface: 535.092  Positive charged surface: 357.657  Negative charged surface: 177.436  Volume: 267.75
  Hydrophobic surface: 276.51  Hydrophilic surface: 258.582
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.