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PUBCHEM-ZINC04773502

 MMsINC code: MMs03169011
Type: Neutral
Formula: C18H19NO5
SMILES:   O1C(CO)C(O)C(O)C(O)C1n1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C18H19NO5/c20-9-14-15(21)16(22)17(23)18(24-14)19-12-7-3-1-5-10(12)11-6-2-4-8-13(11)19/h1-8,14-18,20-23H,9H2/t14-,15+,16+,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.352 g/mol  logS: -2.77752  SlogP: 0.8624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179639  Sterimol/B1: 3.64055  Sterimol/B2: 4.00868  Sterimol/B3: 4.11217
  Sterimol/B4: 7.96418  Sterimol/L: 12.2751 
 
 Surface and Volume Properties
  Accessible surface: 503.676  Positive charged surface: 325.17  Negative charged surface: 169.37  Volume: 297.25
  Hydrophobic surface: 353.053  Hydrophilic surface: 150.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03169012
PUBCHEM-ZINC04773502