PUBCHEM-ZINC04761866

MMsINC code: MMs03167530

• Type: Neutral
• Formula: C₂₄H₃₀N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)C(CC)C)C
• InChI: InChI=1/C24H30N2O5/c1-4-17(2)21(26-24(29)31-16-20-13-9-6-10-14-20)22(27)25-18(3)23(28)30-15-19-11-7-5-8-12-19/h5-14,17-18,21H,4,15-16H2,1-3H3,(H,25,27)(H,26,29)/t17-,18+,21+/m1/s1

Potential Energy
Epot(MMFF94)=81.8748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.513 g/mol
• logS: -5.52965
• SlogP: 4.1084
• Reactive groups: 0

Topological Properties

• Globularity: 0.0518732
• Sterimol/B1: 2.10652
• Sterimol/B2: 2.44527
• Sterimol/B3: 5.80205
• Sterimol/B4: 8.70959
• Sterimol/L: 23.119

Surface and Volume Properties

• Accessible surface: 783.22
• Positive charged surface: 483.815
• Negative charged surface: 299.405
• Volume: 424.125
• Hydrophobic surface: 625.405
• Hydrophilic surface: 157.815

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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