ASINEX-ZINC04258129

MMsINC code: MMs00322032

• Type: Neutral
• Formula: C₂₁H₃₂N₂O₅
• SMILES: O(C(C)(C)C)C(=O)NC(C(CC)C)C(=O)NC(Cc1ccccc1)C(OC)=O
• InChI: InChI=1/C21H32N2O5/c1-7-14(2)17(23-20(26)28-21(3,4)5)18(24)22-16(19(25)27-6)13-15-11-9-8-10-12-15/h8-12,14,16-17H,7,13H2,1-6H3,(H,22,24)(H,23,26)/t14-,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=91.0706 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.496 g/mol
• logS: -4.47764
• SlogP: 2.82627
• Reactive groups: 0

Topological Properties

• Globularity: 0.14876
• Sterimol/B1: 2.1731
• Sterimol/B2: 4.6577
• Sterimol/B3: 7.29597
• Sterimol/B4: 8.05064
• Sterimol/L: 16.1518

Surface and Volume Properties

• Accessible surface: 694.513
• Positive charged surface: 472.107
• Negative charged surface: 222.406
• Volume: 396.125
• Hydrophobic surface: 534.42
• Hydrophilic surface: 160.093

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