NCID-ZINC04899995

MMsINC code: MMs02414647

• 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)=95.9517 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: 0.045108
• Sterimol/B1: 2.14439
• Sterimol/B2: 3.93567
• Sterimol/B3: 6.00271
• Sterimol/B4: 7.63478
• Sterimol/L: 22.6224

Surface and Volume Properties

• Accessible surface: 771.465
• Positive charged surface: 464.136
• Negative charged surface: 307.329
• Volume: 429.75
• Hydrophobic surface: 584.32
• Hydrophilic surface: 187.145

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