ANALYTICONDISCOVERY-ZINC04221515

MMsINC code: MMs00029902

• Type: Ionized
• Formula: C₂₆H₃₀N₆O₈-2
• SMILES: O=C(NC1CC(N(C1)C(=O)CCC(=O)N1CC(NC(=O)c2n(ccc2)C)CC1C(=O)[O-])C(=O)[O-])c1n(ccc1)C
• InChI: InChI=1/C26H32N6O8/c1-29-9-3-5-17(29)23(35)27-15-11-19(25(37)38)31(13-15)21(33)7-8-22(34)32-14-16(12-20(32)26(39)40)28-24(36)18-6-4-10-30(18)2/h3-6,9-10,15-16,19-20H,7-8,11-14H2,1-2H3,(H,27,35)(H,28,36)(H,37,38)(H,39,40)/p-2/t15-,16-,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=74.9548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.56 g/mol
• logS: -1.56258
• SlogP: -2.5392
• Reactive groups: 0

Topological Properties

• Globularity: 0.0330095
• Sterimol/B1: 2.4486
• Sterimol/B2: 4.55666
• Sterimol/B3: 5.72251
• Sterimol/B4: 9.41501
• Sterimol/L: 24.1689

Surface and Volume Properties

• Accessible surface: 888.87
• Positive charged surface: 532.965
• Negative charged surface: 355.906
• Volume: 501
• Hydrophobic surface: 556.521
• Hydrophilic surface: 332.349

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 4
• 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