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FDA-ZINC08101134

 MMsINC code: MMs01727665
Type: Neutral
Formula: C18H36N4O11
SMILES:   O1C(CN)C(O)C(O)C(O)C1OC1C(O)C(OC2OC(CO)C(O)C(N)C2O)C(N)CC1N
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/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)=190.683 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: 0.194759  Sterimol/B1: 2.45844  Sterimol/B2: 3.78339  Sterimol/B3: 5.98698
  Sterimol/B4: 8.85184  Sterimol/L: 15.76 
 
 Surface and Volume Properties
  Accessible surface: 711.229  Positive charged surface: 593.588  Negative charged surface: 117.64  Volume: 416.5
  Hydrophobic surface: 259.114  Hydrophilic surface: 452.115
 
 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


MMs01727666
FDA-ZINC08101134