NCID-ZINC05580007

MMsINC code: MMs02477730

• Type: Neutral
• Formula: C₂₆H₃₁N₅O₈
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=C(NC(=O)c2nc1)Nc1ccc(cc1)CCCC
• InChI: InChI=1/C26H31N5O8/c1-5-6-7-17-8-10-18(11-9-17)28-26-29-23-20(24(35)30-26)27-13-31(23)25-22(38-16(4)34)21(37-15(3)33)19(39-25)12-36-14(2)32/h8-11,13,19,21-22,25H,5-7,12H2,1-4H3,(H2,28,29,30,35)/t19-,21+,22+,25-/m0/s1

Potential Energy
Epot(MMFF94)=109.058 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.561 g/mol
• logS: -6.25732
• SlogP: 2.48807
• Reactive groups: 0

Topological Properties

• Globularity: 0.225978
• Sterimol/B1: 2.52891
• Sterimol/B2: 4.4144
• Sterimol/B3: 6.92195
• Sterimol/B4: 13.3541
• Sterimol/L: 16.4041

Surface and Volume Properties

• Accessible surface: 849.058
• Positive charged surface: 552.804
• Negative charged surface: 296.254
• Volume: 489.625
• Hydrophobic surface: 602.544
• Hydrophilic surface: 246.514

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0