NCID-ZINC04900000

MMsINC code: MMs02414650

• Type: Neutral
• Formula: C₂₄H₃₀N₂O₆
• SMILES: O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)C(O)C)C(C)C
• InChI: InChI=1/C24H30N2O6/c1-16(2)20(23(29)31-14-18-10-6-4-7-11-18)25-22(28)21(17(3)27)26-24(30)32-15-19-12-8-5-9-13-19/h4-13,16-17,20-21,27H,14-15H2,1-3H3,(H,25,28)(H,26,30)/t17-,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=92.1826 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.512 g/mol
• logS: -4.81189
• SlogP: 3.0792
• Reactive groups: 0

Topological Properties

• Globularity: 0.0391386
• Sterimol/B1: 2.14053
• Sterimol/B2: 5.12476
• Sterimol/B3: 5.70784
• Sterimol/B4: 6.4585
• Sterimol/L: 22.9238

Surface and Volume Properties

• Accessible surface: 767.56
• Positive charged surface: 463.774
• Negative charged surface: 303.786
• Volume: 432.125
• Hydrophobic surface: 569.674
• Hydrophilic surface: 197.886

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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