NCID-ZINC04773482

MMsINC code: MMs02403341

• Type: Neutral
• Formula: C₂₂H₂₆N₄O₁₀
• SMILES: O1C(O)C(O)CC1N1C=C(CN(C)c2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)C(=O)NC1=O
• InChI: InChI=1/C22H26N4O10/c1-25(9-12-10-26(22(35)24-19(12)31)16-8-15(27)21(34)36-16)13-4-2-11(3-5-13)18(30)23-14(20(32)33)6-7-17(28)29/h2-5,10,14-16,21,27,34H,6-9H2,1H3,(H,23,30)(H,28,29)(H,32,33)(H,24,31,35)/t14-,15-,16-,21+/m0/s1

Potential Energy
Epot(MMFF94)=67.7002 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 506.468 g/mol
• logS: -2.10953
• SlogP: -0.968
• Reactive groups: 0

Topological Properties

• Globularity: 0.126151
• Sterimol/B1: 2.22203
• Sterimol/B2: 4.90076
• Sterimol/B3: 5.7227
• Sterimol/B4: 11.0908
• Sterimol/L: 16.2276

Surface and Volume Properties

• Accessible surface: 766.212
• Positive charged surface: 494.433
• Negative charged surface: 271.778
• Volume: 429.125
• Hydrophobic surface: 340.997
• Hydrophilic surface: 425.215

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• 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: 3
• Oprea's lead like rule: 0