NCID-ZINC05706772

MMsINC code: MMs02487522

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C(CC)C)C(O)=O
• InChI: InChI=1/C23H28N2O6/c1-3-15(2)20(25-23(30)31-14-17-7-5-4-6-8-17)21(27)24-19(22(28)29)13-16-9-11-18(26)12-10-16/h4-12,15,19-20,26H,3,13-14H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)/t15-,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=84.4819 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.485 g/mol
• logS: -4.48963
• SlogP: 3.11157
• Reactive groups: 0

Topological Properties

• Globularity: 0.0809865
• Sterimol/B1: 1.97378
• Sterimol/B2: 2.73547
• Sterimol/B3: 6.47819
• Sterimol/B4: 9.1881
• Sterimol/L: 18.8788

Surface and Volume Properties

• Accessible surface: 718.766
• Positive charged surface: 436.52
• Negative charged surface: 282.247
• Volume: 409.875
• Hydrophobic surface: 482.105
• Hydrophilic surface: 236.661

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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