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FDA-ZINC08101072

 MMsINC code: MMs01727571
Type: Neutral
Formula: C18H37N5O8
SMILES:   O1C(CO)C(O)C(N)C(O)C1OC1C(O)C(OC2OC(CCC2N)CN)C(N)CC1N
InChI:   InChI=1/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/t6-,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)=183.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.521 g/mol  logS: 1.37897  SlogP: -5.2666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23674  Sterimol/B1: 2.20087  Sterimol/B2: 4.17086  Sterimol/B3: 6.04316
  Sterimol/B4: 8.00679  Sterimol/L: 14.7959 
 
 Surface and Volume Properties
  Accessible surface: 676.118  Positive charged surface: 570.718  Negative charged surface: 105.4  Volume: 406.125
  Hydrophobic surface: 317.155  Hydrophilic surface: 358.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 13  Acid groups: 0  Basic groups: 0
  Chiral centers: 13
 
 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


MMs01727572
FDA-ZINC08101072