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NCID-ZINC01683690

 MMsINC code: MMs02317290
Type: Neutral
Formula: C15H19NO6
SMILES:   O1C(C(O)C(NC(=O)C)C=O)C(O)COC1c1ccccc1
InChI:   InChI=1/C15H19NO6/c1-9(18)16-11(7-17)13(20)14-12(19)8-21-15(22-14)10-5-3-2-4-6-10/h2-7,11-15,19-20H,8H2,1H3,(H,16,18)/t11-,12-,13+,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.318 g/mol  logS: -1.48069  SlogP: -0.3785  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129475  Sterimol/B1: 2.13341  Sterimol/B2: 2.3603  Sterimol/B3: 6.09312
  Sterimol/B4: 6.55668  Sterimol/L: 15.1831 
 
 Surface and Volume Properties
  Accessible surface: 537.06  Positive charged surface: 336.434  Negative charged surface: 200.626  Volume: 283
  Hydrophobic surface: 369.534  Hydrophilic surface: 167.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.