NCID-ZINC05706778

MMsINC code: MMs02487530

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)CC(C)C)C(O)=O
• InChI: InChI=1/C23H28N2O6/c1-15(2)12-19(25-23(30)31-14-17-6-4-3-5-7-17)21(27)24-20(22(28)29)13-16-8-10-18(26)11-9-16/h3-11,15,19-20,26H,12-14H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=79.348 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.485 g/mol
• logS: -4.80308
• SlogP: 3.11157
• Reactive groups: 0

Topological Properties

• Globularity: 0.0739901
• Sterimol/B1: 1.969
• Sterimol/B2: 3.55727
• Sterimol/B3: 6.777
• Sterimol/B4: 8.70484
• Sterimol/L: 19.4206

Surface and Volume Properties

• Accessible surface: 708.381
• Positive charged surface: 420.547
• Negative charged surface: 287.834
• Volume: 411.875
• Hydrophobic surface: 457.645
• Hydrophilic surface: 250.736

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 1