NCID-ZINC05104940

MMsINC code: MMs02441228

• Type: Neutral
• Formula: C₁₇H₂₆N₂O₅
• SMILES: O(C(=O)C)C1C2CC(=O)CC1CC(C)C2NC(=O)C(NC(=O)C)C
• InChI: InChI=1/C17H26N2O5/c1-8-5-12-6-13(22)7-14(16(12)24-11(4)21)15(8)19-17(23)9(2)18-10(3)20/h8-9,12,14-16H,5-7H2,1-4H3,(H,18,20)(H,19,23)/t8-,9-,12+,14+,15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=85.0051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.404 g/mol
• logS: -1.83662
• SlogP: 0.5626
• Reactive groups: 0

Topological Properties

• Globularity: 0.0991819
• Sterimol/B1: 2.37615
• Sterimol/B2: 3.20792
• Sterimol/B3: 4.57902
• Sterimol/B4: 8.15839
• Sterimol/L: 16.0489

Surface and Volume Properties

• Accessible surface: 584.899
• Positive charged surface: 373.759
• Negative charged surface: 211.14
• Volume: 318
• Hydrophobic surface: 411.038
• Hydrophilic surface: 173.861

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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