CHEMSTAR-ZINC04091794

MMsINC code: MMs01102124

• Type: Neutral
• Formula: C₂₈H₃₇N₅O₈
• SMILES: O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)C(NC(=O)C(NC(OC(C)(C)C)=O)CC(=O)N)CO)C(=O)N
• InChI: InChI=1/C28H37N5O8/c1-28(2,3)41-27(39)33-21(14-23(29)35)25(37)32-22(15-34)26(38)31-20(24(30)36)13-17-9-11-19(12-10-17)40-16-18-7-5-4-6-8-18/h4-12,20-22,34H,13-16H2,1-3H3,(H2,29,35)(H2,30,36)(H,31,38)(H,32,37)(H,33,39)/t20-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=127.345 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 571.631 g/mol
• logS: -5.05085
• SlogP: 0.29037
• Reactive groups: 0

Topological Properties

• Globularity: 0.0579133
• Sterimol/B1: 2.81869
• Sterimol/B2: 6.25895
• Sterimol/B3: 7.1289
• Sterimol/B4: 7.56627
• Sterimol/L: 23.6418

Surface and Volume Properties

• Accessible surface: 931.461
• Positive charged surface: 600.982
• Negative charged surface: 330.479
• Volume: 531.125
• Hydrophobic surface: 553.718
• Hydrophilic surface: 377.743

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0