ASINEX-ZINC02291963

MMsINC code: MMs00267868

• Type: Neutral
• Formula: C₁₇H₂₃NO₅
• SMILES: OC(=O)c1ccc(NC(=O)CC(C(CCCC)C(O)=O)C)cc1
• InChI: InChI=1/C17H23NO5/c1-3-4-5-14(17(22)23)11(2)10-15(19)18-13-8-6-12(7-9-13)16(20)21/h6-9,11,14H,3-5,10H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/t11-,14+/m1/s1

Potential Energy
Epot(MMFF94)=61.2987 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.373 g/mol
• logS: -3.78047
• SlogP: 3.2405
• Reactive groups: 0

Topological Properties

• Globularity: 0.0479537
• Sterimol/B1: 2.19306
• Sterimol/B2: 2.82331
• Sterimol/B3: 3.95655
• Sterimol/B4: 6.97489
• Sterimol/L: 18.866

Surface and Volume Properties

• Accessible surface: 591.612
• Positive charged surface: 378.878
• Negative charged surface: 212.734
• Volume: 309.75
• Hydrophobic surface: 341.708
• Hydrophilic surface: 249.904

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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