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SIAL-ZINC04543436

 MMsINC code: MMs03921514
Type: Neutral
Formula: C18H20N5O12P
SMILES:   P1(OC2C(OC(n3c4ncnc(NC(=O)CCC(O)=O)c4nc3)C2OC(=O)CCC(O)=O)CO
1)(O)=O
InChI:   InChI=1/C18H20N5O12P/c24-9(1-2-10(25)26)22-16-13-17(20-6-19-16)23(7-21-13)18-15(34-12(29)4-3-11(27)28)14-8(33-18)5-32-36(30,31)35-14/h6-8,14-15,18H,1-5H2,(H,25,26)(H,27,28)(H,30,31)(H,19,20,22,24)/t8-,14-,15+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.355 g/mol  logS: -2.0581  SlogP: -1.1553  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.057528  Sterimol/B1: 2.309  Sterimol/B2: 5.22308  Sterimol/B3: 6.41092
  Sterimol/B4: 6.58982  Sterimol/L: 21.8771 
 
 Surface and Volume Properties
  Accessible surface: 727.277  Positive charged surface: 464.852  Negative charged surface: 262.425  Volume: 407
  Hydrophobic surface: 281.379  Hydrophilic surface: 445.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 14  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03921515
SIAL-ZINC04543436