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IBS-ZINC04023762

 MMsINC code: MMs01874437
Type: Neutral
Formula: C18H29NO9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OCC(C)C
InChI:   InChI=1/C18H29NO9/c1-9(2)7-25-18-15(19-10(3)20)17(27-13(6)23)16(26-12(5)22)14(28-18)8-24-11(4)21/h9,14-18H,7-8H2,1-6H3,(H,19,20)/t14-,15-,16-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.428 g/mol  logS: -2.06266  SlogP: 0.3151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776616  Sterimol/B1: 2.59729  Sterimol/B2: 4.15478  Sterimol/B3: 7.40268
  Sterimol/B4: 7.84476  Sterimol/L: 15.636 
 
 Surface and Volume Properties
  Accessible surface: 700.565  Positive charged surface: 468.997  Negative charged surface: 231.568  Volume: 373.375
  Hydrophobic surface: 529.546  Hydrophilic surface: 171.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.