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ASINEX-ZINC00852523

 MMsINC code: MMs00193190
Type: Neutral
Formula: C15H21NO6
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccccc1C
InChI:   InChI=1/C15H21NO6/c1-8-5-3-4-6-10(8)21-15-12(16-9(2)18)14(20)13(19)11(7-17)22-15/h3-6,11-15,17,19-20H,7H2,1-2H3,(H,16,18)/t11-,12-,13-,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.334 g/mol  logS: -1.34025  SlogP: -0.68248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284497  Sterimol/B1: 2.13754  Sterimol/B2: 3.52612  Sterimol/B3: 6.3001
  Sterimol/B4: 7.55677  Sterimol/L: 12.8851 
 
 Surface and Volume Properties
  Accessible surface: 538.961  Positive charged surface: 353.044  Negative charged surface: 185.917  Volume: 288.625
  Hydrophobic surface: 370.149  Hydrophilic surface: 168.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.