NCID-ZINC05706618

MMsINC code: MMs02487341

• Type: Neutral
• Formula: C₂₄H₂₇N₃O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C24H27N3O5/c1-2-8-20(27-24(31)32-15-16-9-4-3-5-10-16)22(28)26-21(23(29)30)13-17-14-25-19-12-7-6-11-18(17)19/h3-7,9-12,14,20-21,25H,2,8,13,15H2,1H3,(H,26,28)(H,27,31)(H,29,30)/t20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=71.0814 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 437.496 g/mol
• logS: -4.93971
• SlogP: 3.64127
• Reactive groups: 0

Topological Properties

• Globularity: 0.177099
• Sterimol/B1: 2.27394
• Sterimol/B2: 2.38466
• Sterimol/B3: 7.98473
• Sterimol/B4: 9.42569
• Sterimol/L: 17.7289

Surface and Volume Properties

• Accessible surface: 737.9
• Positive charged surface: 452.628
• Negative charged surface: 282.677
• Volume: 417.5
• Hydrophobic surface: 509.749
• Hydrophilic surface: 228.151

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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