ASINEX-ZINC04611615

MMsINC code: MMs00356121

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

Potential Energy
Epot(MMFF94)=98.4327 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.513 g/mol
• logS: -5.26391
• SlogP: 3.49437
• Reactive groups: 0

Topological Properties

• Globularity: 0.0757149
• Sterimol/B1: 2.69904
• Sterimol/B2: 4.05127
• Sterimol/B3: 5.60927
• Sterimol/B4: 8.84483
• Sterimol/L: 18.2593

Surface and Volume Properties

• Accessible surface: 728.892
• Positive charged surface: 476.991
• Negative charged surface: 251.901
• Volume: 424.125
• Hydrophobic surface: 602.722
• Hydrophilic surface: 126.17

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