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NANOSIN-ZINC04417838

 MMsINC code: MMs02206230
Type: Neutral
Formula: C18H28N2O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1ccc(NC2OC(CO)C(O)C(O)C2O)cc1
InChI:   InChI=1/C18H28N2O10/c21-5-9-11(23)13(25)15(27)17(29-9)19-7-1-2-8(4-3-7)20-18-16(28)14(26)12(24)10(6-22)30-18/h1-4,9-28H,5-6H2/t9-,10-,11+,12+,13+,14+,15+,16+,17-,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.426 g/mol  logS: 0.2981  SlogP: -3.8898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604814  Sterimol/B1: 3.09038  Sterimol/B2: 4.52212  Sterimol/B3: 5.37307
  Sterimol/B4: 5.80244  Sterimol/L: 18.1196 
 
 Surface and Volume Properties
  Accessible surface: 680.553  Positive charged surface: 508.024  Negative charged surface: 172.529  Volume: 370.5
  Hydrophobic surface: 329.915  Hydrophilic surface: 350.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.