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FDA-ZINC08101136

 MMsINC code: MMs01727669
Type: Neutral
Formula: C18H37N5O10
SMILES:   O1C(CN)C(O)C(O)C(N)C1OC1C(O)C(OC2OC(CO)C(O)C(N)C2O)C(N)CC1N
InChI:   InChI=1/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6-,7-,8+,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.519 g/mol  logS: 2.18759  SlogP: -7.325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172648  Sterimol/B1: 2.63531  Sterimol/B2: 3.10681  Sterimol/B3: 6.32799
  Sterimol/B4: 9.04723  Sterimol/L: 15.7713 
 
 Surface and Volume Properties
  Accessible surface: 681.742  Positive charged surface: 578.761  Negative charged surface: 102.981  Volume: 425.875
  Hydrophobic surface: 265.047  Hydrophilic surface: 416.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 11  Hydrogen bond acceptors: 15  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01727670
FDA-ZINC08101136