ANALYTICONDISCOVERY-ZINC04200797

MMsINC code: MMs00029548

• Type: Neutral
• Formula: C₂₇H₃₄N₆O₈
• SMILES: O(C(=O)Nc1ccccc1)C1C(NC(=O)NCCC)CC(O)(CC1OC(=O)Nc1ccccc1)C(=O)NCC(=O)N
• InChI: InChI=1/C27H34N6O8/c1-2-13-29-24(36)33-19-14-27(39,23(35)30-16-21(28)34)15-20(40-25(37)31-17-9-5-3-6-10-17)22(19)41-26(38)32-18-11-7-4-8-12-18/h3-12,19-20,22,39H,2,13-16H2,1H3,(H2,28,34)(H,30,35)(H,31,37)(H,32,38)(H2,29,33,36)/t19-,20+,22+,27-/m0/s1

Potential Energy
Epot(MMFF94)=74.1034 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 570.603 g/mol
• logS: -5.08078
• SlogP: 1.4252
• Reactive groups: 1

Topological Properties

• Globularity: 0.086361
• Sterimol/B1: 4.01718
• Sterimol/B2: 5.01869
• Sterimol/B3: 8.64197
• Sterimol/B4: 11.551
• Sterimol/L: 21.3029

Surface and Volume Properties

• Accessible surface: 929.777
• Positive charged surface: 598.598
• Negative charged surface: 331.178
• Volume: 518
• Hydrophobic surface: 597.026
• Hydrophilic surface: 332.751

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• 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