NCID-ZINC05892664

MMsINC code: MMs02510958

• Type: Neutral
• Formula: C₂₆H₃₀N₄O₈
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC(C(O)CO)c1nn(c2nc3cc(C)c(cc3nc12)C)-c1ccccc1
• InChI: InChI=1/C26H30N4O8/c1-12-8-15-16(9-13(12)2)28-25-20(27-15)19(29-30(25)14-6-4-3-5-7-14)24(17(33)10-31)38-26-23(36)22(35)21(34)18(11-32)37-26/h3-9,17-18,21-24,26,31-36H,10-11H2,1-2H3/t17-,18-,21+,22+,23+,24+,26+/m0/s1

Potential Energy
Epot(MMFF94)=213.563 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.546 g/mol
• logS: -4.06446
• SlogP: -0.10816
• Reactive groups: 0

Topological Properties

• Globularity: 0.209872
• Sterimol/B1: 2.01369
• Sterimol/B2: 4.93431
• Sterimol/B3: 6.61487
• Sterimol/B4: 13.0568
• Sterimol/L: 16.7642

Surface and Volume Properties

• Accessible surface: 824.1
• Positive charged surface: 554.245
• Negative charged surface: 269.855
• Volume: 474.625
• Hydrophobic surface: 549.005
• Hydrophilic surface: 275.095

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0