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FDA-ZINC08101135

 MMsINC code: MMs01727668
Type: Ionized
Formula: C18H40N4O11+4
SMILES:   O1C(C[NH3+])C(O)C(O)C(O)C1OC1C(O)C(OC2OC(CO)C(O)C([NH3+])C2O
)C([NH3+])CC1[NH3+]
InChI:   InChI=1/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5-,6+,7+,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.535 g/mol  logS: 2.17905  SlogP: -10.1586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18022  Sterimol/B1: 3.19936  Sterimol/B2: 3.42217  Sterimol/B3: 6.54177
  Sterimol/B4: 9.11154  Sterimol/L: 16.0904 
 
 Surface and Volume Properties
  Accessible surface: 710.659  Positive charged surface: 603.34  Negative charged surface: 107.319  Volume: 428.75
  Hydrophobic surface: 270.324  Hydrophilic surface: 440.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 4
  Chiral centers: 15
 
 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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Parent related molecule:


MMs01727667
FDA-ZINC08101135