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AURORAFEINCHEMIE-ZINC03956713

 MMsINC code: MMs00458454
Type: Neutral
Formula: C15H21NO6
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1OCc1ccccc1
InChI:   InChI=1/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(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)=85.4345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.334 g/mol  logS: -1.2456  SlogP: -0.5867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195201  Sterimol/B1: 2.47756  Sterimol/B2: 2.63617  Sterimol/B3: 5.63998
  Sterimol/B4: 9.36243  Sterimol/L: 13.9822 
 
 Surface and Volume Properties
  Accessible surface: 566.314  Positive charged surface: 382.977  Negative charged surface: 183.337  Volume: 287.875
  Hydrophobic surface: 395.498  Hydrophilic surface: 170.816
 
 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.