FDA-ZINC03830750

MMsINC code: MMs01726673

• Type: Neutral
• Formula: C₂₀H₂₈N₂O₅
• SMILES: O(C(=O)C(NC(C(=O)N1CCCC1C(O)=O)C)CCc1ccccc1)CC
• InChI: InChI=1/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16+,17-/m1/s1

Potential Energy
Epot(MMFF94)=97.1817 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.453 g/mol
• logS: -3.06601
• SlogP: 1.60457
• Reactive groups: 0

Topological Properties

• Globularity: 0.0884305
• Sterimol/B1: 2.4438
• Sterimol/B2: 3.34749
• Sterimol/B3: 4.06222
• Sterimol/B4: 10.6658
• Sterimol/L: 17.2882

Surface and Volume Properties

• Accessible surface: 674.432
• Positive charged surface: 447.638
• Negative charged surface: 226.795
• Volume: 372.25
• Hydrophobic surface: 501.371
• Hydrophilic surface: 173.061

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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