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FDA-ZINC08101141

 MMsINC code: MMs01727680
Type: Ionized
Formula: C18H40N4O11+4
SMILES:   O1C(CO)C(O)C(O)C([NH3+])C1OC1C(O)C(OC2OC(CO)C(O)C([NH3+])C2O
)C([NH3+])CC1[NH3+]
InChI:   InChI=1/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/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)=155.768 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: 0.184296  Sterimol/B1: 2.44168  Sterimol/B2: 4.07318  Sterimol/B3: 5.71405
  Sterimol/B4: 9.60305  Sterimol/L: 15.4154 
 
 Surface and Volume Properties
  Accessible surface: 695.49  Positive charged surface: 611.214  Negative charged surface: 84.2753  Volume: 427.75
  Hydrophobic surface: 279.547  Hydrophilic surface: 415.943
 
 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:


MMs01727679
FDA-ZINC08101141