NCID-ZINC05542190

MMsINC code: MMs02472465

• Type: Neutral
• Formula: C₂₄H₃₇N₃O₆
• SMILES: O(C(=O)C(NC(=O)C(NC(=O)CNC(OC(C)(C)C)=O)Cc1ccccc1)CC(C)C)CC
• InChI: InChI=1/C24H37N3O6/c1-7-32-22(30)19(13-16(2)3)27-21(29)18(14-17-11-9-8-10-12-17)26-20(28)15-25-23(31)33-24(4,5)6/h8-12,16,18-19H,7,13-15H2,1-6H3,(H,25,31)(H,26,28)(H,27,29)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=104.231 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 463.575 g/mol
• logS: -5.29087
• SlogP: 2.33257
• Reactive groups: 0

Topological Properties

• Globularity: 0.0671556
• Sterimol/B1: 2.56094
• Sterimol/B2: 4.28808
• Sterimol/B3: 7.1378
• Sterimol/B4: 7.28417
• Sterimol/L: 22.2694

Surface and Volume Properties

• Accessible surface: 811.346
• Positive charged surface: 562.165
• Negative charged surface: 249.181
• Volume: 460.5
• Hydrophobic surface: 569.749
• Hydrophilic surface: 241.597

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0