IBS-ZINC04294963

MMsINC code: MMs01882939

• Type: Neutral
• Formula: C₂₁H₃₀N₂O₆
• SMILES: O(C(C)(C)C)C(=O)N1CCC(CC1)(C(=O)NC(C(O)C)C(O)=O)c1ccccc1
• InChI: InChI=1/C21H30N2O6/c1-14(24)16(17(25)26)22-18(27)21(15-8-6-5-7-9-15)10-12-23(13-11-21)19(28)29-20(2,3)4/h5-9,14,16,24H,10-13H2,1-4H3,(H,22,27)(H,25,26)/t14-,16-/m0/s1

Potential Energy
Epot(MMFF94)=91.2249 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.479 g/mol
• logS: -3.13952
• SlogP: 1.9055
• Reactive groups: 0

Topological Properties

• Globularity: 0.122701
• Sterimol/B1: 2.33668
• Sterimol/B2: 2.88132
• Sterimol/B3: 4.97136
• Sterimol/B4: 10.0372
• Sterimol/L: 16.1463

Surface and Volume Properties

• Accessible surface: 658.628
• Positive charged surface: 451.242
• Negative charged surface: 207.386
• Volume: 390.5
• Hydrophobic surface: 445.211
• Hydrophilic surface: 213.417

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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