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FDA-ZINC08101140

 MMsINC code: MMs01727677
Type: Neutral
Formula: C18H36N4O11
SMILES:   O1C(CO)C(O)C(O)C(N)C1OC1C(O)C(OC2OC(CO)C(O)C(N)C2O)C(N)CC1N
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/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)=216.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.503 g/mol  logS: 2.08149  SlogP: -7.2914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170686  Sterimol/B1: 2.6056  Sterimol/B2: 3.23668  Sterimol/B3: 6.21019
  Sterimol/B4: 9.09825  Sterimol/L: 15.7464 
 
 Surface and Volume Properties
  Accessible surface: 676.488  Positive charged surface: 563.757  Negative charged surface: 112.731  Volume: 417.75
  Hydrophobic surface: 265.923  Hydrophilic surface: 410.565
 
 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


MMs01727678
FDA-ZINC08101140