AURORAFEINCHEMIE-ZINC04084854

MMsINC code: MMs00467886

• Type: Neutral
• Formula: C₂₀H₃₅N₃O₇
• SMILES: O(C(C)(C)C)C(=O)NC(C(=O)NCC1CCC(CC1)C(=O)NC(C(O)C)C(O)=O)C
• InChI: InChI=1/C20H35N3O7/c1-11(22-19(29)30-20(3,4)5)16(25)21-10-13-6-8-14(9-7-13)17(26)23-15(12(2)24)18(27)28/h11-15,24H,6-10H2,1-5H3,(H,21,25)(H,22,29)(H,23,26)(H,27,28)/t11-,12-,13-,14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=65.3771 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.514 g/mol
• logS: -2.40315
• SlogP: 0.7724
• Reactive groups: 0

Topological Properties

• Globularity: 0.0230387
• Sterimol/B1: 2.52791
• Sterimol/B2: 3.03272
• Sterimol/B3: 3.94562
• Sterimol/B4: 8.06648
• Sterimol/L: 23.5269

Surface and Volume Properties

• Accessible surface: 752.847
• Positive charged surface: 528.162
• Negative charged surface: 224.685
• Volume: 410.375
• Hydrophobic surface: 428.371
• Hydrophilic surface: 324.476

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 0