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)CO1)(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

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