NCID-ZINC05461542

MMsINC code: MMs02463968

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₇
• SMILES: O(Cc1ccccc1)C(=O)CNC(=O)CNC(=O)C(NC(OCc1ccccc1)=O)C(O)C
• InChI: InChI=1/C23H27N3O7/c1-16(27)21(26-23(31)33-15-18-10-6-3-7-11-18)22(30)25-12-19(28)24-13-20(29)32-14-17-8-4-2-5-9-17/h2-11,16,21,27H,12-15H2,1H3,(H,24,28)(H,25,30)(H,26,31)/t16-,21-/m1/s1

Potential Energy
Epot(MMFF94)=88.6071 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.483 g/mol
• logS: -4.25371
• SlogP: 1.1708
• Reactive groups: 1

Topological Properties

• Globularity: 0.0201205
• Sterimol/B1: 2.55284
• Sterimol/B2: 2.83456
• Sterimol/B3: 4.30343
• Sterimol/B4: 8.98761
• Sterimol/L: 26.8531

Surface and Volume Properties

• Accessible surface: 823.595
• Positive charged surface: 510.212
• Negative charged surface: 313.383
• Volume: 428
• Hydrophobic surface: 573.272
• Hydrophilic surface: 250.323

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0