ANALYTICONDISCOVERY-ZINC05414165

MMsINC code: MMs00036907

• Type: Neutral
• Formula: C₂₀H₂₄N₄O₈
• SMILES: OC1C(NC(=O)Nc2cc(ccc2)C(=O)C)C=C(CC1O)C(=O)NC(CC(O)=O)C(=O)N
• InChI: InChI=1/C20H24N4O8/c1-9(25)10-3-2-4-12(5-10)22-20(32)24-13-6-11(7-15(26)17(13)29)19(31)23-14(18(21)30)8-16(27)28/h2-6,13-15,17,26,29H,7-8H2,1H3,(H2,21,30)(H,23,31)(H,27,28)(H2,22,24,32)/t13-,14-,15-,17-/m1/s1

Potential Energy
Epot(MMFF94)=69.0432 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 448.432 g/mol
• logS: -2.21044
• SlogP: -1.124
• Reactive groups: 0

Topological Properties

• Globularity: 0.091745
• Sterimol/B1: 2.42563
• Sterimol/B2: 3.457
• Sterimol/B3: 6.2154
• Sterimol/B4: 10.0372
• Sterimol/L: 16.9349

Surface and Volume Properties

• Accessible surface: 729.021
• Positive charged surface: 449.092
• Negative charged surface: 279.929
• Volume: 389.375
• Hydrophobic surface: 324.103
• Hydrophilic surface: 404.918

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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