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NANOSIN-ZINC04257869

 MMsINC code: MMs02205547
Type: Neutral
Formula: C19H31NO9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OCCCCC
InChI:   InChI=1/C19H31NO9/c1-6-7-8-9-25-19-16(20-11(2)21)18(28-14(5)24)17(27-13(4)23)15(29-19)10-26-12(3)22/h15-19H,6-10H2,1-5H3,(H,20,21)/t15-,16+,17+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.455 g/mol  logS: -2.89133  SlogP: 0.8493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164503  Sterimol/B1: 4.47482  Sterimol/B2: 4.71698  Sterimol/B3: 4.7973
  Sterimol/B4: 8.99683  Sterimol/L: 17.8402 
 
 Surface and Volume Properties
  Accessible surface: 733.869  Positive charged surface: 500.48  Negative charged surface: 233.389  Volume: 396.5
  Hydrophobic surface: 575.612  Hydrophilic surface: 158.257
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.