ANALYTICONDISCOVERY-ZINC05433640

MMsINC code: MMs00037444

• Type: Neutral
• Formula: C₂₆H₂₄N₄O₈
• SMILES: O1C2C(OCC2OC(=O)Nc2ccccc2C(OC)=O)C(Nc2nc(ccn2)-c2cc3OCOc3cc2)C1
• InChI: InChI=1/C26H24N4O8/c1-33-24(31)15-4-2-3-5-17(15)30-26(32)38-21-12-35-22-18(11-34-23(21)22)29-25-27-9-8-16(28-25)14-6-7-19-20(10-14)37-13-36-19/h2-10,18,21-23H,11-13H2,1H3,(H,30,32)(H,27,28,29)/t18-,21+,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=129.768 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.498 g/mol
• logS: -6.07416
• SlogP: 2.8543
• Reactive groups: 0

Topological Properties

• Globularity: 0.0307062
• Sterimol/B1: 2.03966
• Sterimol/B2: 2.7398
• Sterimol/B3: 5.68424
• Sterimol/B4: 8.84094
• Sterimol/L: 24.6225

Surface and Volume Properties

• Accessible surface: 832.838
• Positive charged surface: 597.922
• Negative charged surface: 229.169
• Volume: 456.5
• Hydrophobic surface: 634.385
• Hydrophilic surface: 198.453

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• 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