PUBCHEM-ZINC04761873

MMsINC code: MMs03167532

• 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)=93.6777 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: 0.0455728
• Sterimol/B1: 2.48011
• Sterimol/B2: 3.25798
• Sterimol/B3: 5.65934
• Sterimol/B4: 8.17746
• Sterimol/L: 22.9515

Surface and Volume Properties

• Accessible surface: 759.219
• Positive charged surface: 468.682
• Negative charged surface: 290.536
• Volume: 420.75
• Hydrophobic surface: 600.744
• Hydrophilic surface: 158.475

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