NCID-ZINC05542185

MMsINC code: MMs02472464

• 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)=111.333 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: 0.0434417
• Sterimol/B1: 2.76922
• Sterimol/B2: 4.99067
• Sterimol/B3: 6.07502
• Sterimol/B4: 6.14789
• Sterimol/L: 22.6618

Surface and Volume Properties

• Accessible surface: 817.714
• Positive charged surface: 571.82
• Negative charged surface: 245.894
• Volume: 460.75
• Hydrophobic surface: 588.522
• Hydrophilic surface: 229.192

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