NCID-ZINC05706777

MMsINC code: MMs02487528

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=84.7361 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: 0.113072
• Sterimol/B1: 1.969
• Sterimol/B2: 3.84178
• Sterimol/B3: 7.64868
• Sterimol/B4: 8.58472
• Sterimol/L: 18.1533

Surface and Volume Properties

• Accessible surface: 726.88
• Positive charged surface: 446.286
• Negative charged surface: 280.594
• Volume: 408.75
• Hydrophobic surface: 476.904
• Hydrophilic surface: 249.976

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