NCID-ZINC05706811

MMsINC code: MMs02487590

• Type: Neutral
• Formula: C₂₈H₂₇N₃O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C28H27N3O5/c32-26(30-25(27(33)34)16-21-17-29-23-14-8-7-13-22(21)23)24(15-19-9-3-1-4-10-19)31-28(35)36-18-20-11-5-2-6-12-20/h1-14,17,24-25,29H,15-16,18H2,(H,30,32)(H,31,35)(H,33,34)/t24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=95.5273 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.54 g/mol
• logS: -5.72488
• SlogP: 4.08384
• Reactive groups: 0

Topological Properties

• Globularity: 0.154333
• Sterimol/B1: 2.23538
• Sterimol/B2: 4.89747
• Sterimol/B3: 6.41026
• Sterimol/B4: 9.47068
• Sterimol/L: 18.5877

Surface and Volume Properties

• Accessible surface: 786.436
• Positive charged surface: 451.652
• Negative charged surface: 331.03
• Volume: 460.25
• Hydrophobic surface: 589.454
• Hydrophilic surface: 196.982

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