NCID-ZINC04598917

MMsINC code: MMs02392014

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C20H30N2O5/c1-13(2)10-16(18(23)21-17(19(24)25)11-14(3)4)22-20(26)27-12-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)/t16-,17-/m1/s1

Potential Energy
Epot(MMFF94)=62.8711 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.469 g/mol
• logS: -4.89508
• SlogP: 3.2094
• Reactive groups: 0

Topological Properties

• Globularity: 0.0950134
• Sterimol/B1: 2.09531
• Sterimol/B2: 3.8572
• Sterimol/B3: 5.22038
• Sterimol/B4: 9.66506
• Sterimol/L: 18.3427

Surface and Volume Properties

• Accessible surface: 690.978
• Positive charged surface: 446.363
• Negative charged surface: 244.615
• Volume: 379.25
• Hydrophobic surface: 463.649
• Hydrophilic surface: 227.329

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