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PUBCHEM-ZINC04565848

 MMsINC code: MMs03135021
Type: Neutral
Formula: C18H29NO10
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(OCC)=O)C1OCCC
InChI:   InChI=1/C18H29NO10/c1-6-8-25-17-14(19-18(23)24-7-2)16(28-12(5)22)15(27-11(4)21)13(29-17)9-26-10(3)20/h13-17H,6-9H2,1-5H3,(H,19,23)/t13-,14-,15+,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.427 g/mol  logS: -2.25756  SlogP: 0.6791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133027  Sterimol/B1: 2.20367  Sterimol/B2: 4.25214  Sterimol/B3: 4.86266
  Sterimol/B4: 13.1106  Sterimol/L: 17.2572 
 
 Surface and Volume Properties
  Accessible surface: 739.715  Positive charged surface: 504.698  Negative charged surface: 235.018  Volume: 385.5
  Hydrophobic surface: 540.127  Hydrophilic surface: 199.588
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.