ASINEX-ZINC04725752

MMsINC code: MMs00366234

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C20H30N2O5/c1-13(2)11-16(18(24)25)21-17(23)15(12-14-9-7-6-8-10-14)22-19(26)27-20(3,4)5/h6-10,13,15-16H,11-12H2,1-5H3,(H,21,23)(H,22,26)(H,24,25)/t15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=86.8973 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.469 g/mol
• logS: -4.37876
• SlogP: 2.73787
• Reactive groups: 0

Topological Properties

• Globularity: 0.137308
• Sterimol/B1: 3.10796
• Sterimol/B2: 3.62358
• Sterimol/B3: 6.32798
• Sterimol/B4: 7.31721
• Sterimol/L: 16.0306

Surface and Volume Properties

• Accessible surface: 647.72
• Positive charged surface: 428.523
• Negative charged surface: 219.197
• Volume: 375.375
• Hydrophobic surface: 424.247
• Hydrophilic surface: 223.473

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1