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NANOSIN-ZINC04254122

 MMsINC code: MMs02204363
Type: Neutral
Formula: C18H28N2O10
SMILES:   O1C(C(O)CO)C(O)C(O)C1Nc1cc(NC2OC(C(O)CO)C(O)C2O)ccc1
InChI:   InChI=1/C18H28N2O10/c21-5-9(23)15-11(25)13(27)17(29-15)19-7-2-1-3-8(4-7)20-18-14(28)12(26)16(30-18)10(24)6-22/h1-4,9-28H,5-6H2/t9-,10-,11+,12+,13-,14+,15+,16+,17+,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.912 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: 0.127427  Sterimol/B1: 2.26386  Sterimol/B2: 2.31088  Sterimol/B3: 7.31045
  Sterimol/B4: 8.23137  Sterimol/L: 16.7069 
 
 Surface and Volume Properties
  Accessible surface: 699.333  Positive charged surface: 524.534  Negative charged surface: 174.8  Volume: 375
  Hydrophobic surface: 355.78  Hydrophilic surface: 343.553
 
 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.