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PUBCHEM-ZINC04530752

 MMsINC code: MMs03129605
Type: Neutral
Formula: C16H21NO6
SMILES:   O1C2OC(OC2C(O)C1C(O)CNC(=O)c1ccccc1)(C)C
InChI:   InChI=1/C16H21NO6/c1-16(2)22-13-11(19)12(21-15(13)23-16)10(18)8-17-14(20)9-6-4-3-5-7-9/h3-7,10-13,15,18-19H,8H2,1-2H3,(H,17,20)/t10-,11+,12+,13+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.345 g/mol  logS: -2.44264  SlogP: 0.0146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618989  Sterimol/B1: 2.89659  Sterimol/B2: 3.00226  Sterimol/B3: 4.44655
  Sterimol/B4: 4.98856  Sterimol/L: 18.4953 
 
 Surface and Volume Properties
  Accessible surface: 575.105  Positive charged surface: 364.214  Negative charged surface: 210.891  Volume: 295.375
  Hydrophobic surface: 372.516  Hydrophilic surface: 202.589
 
 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.