NCID-ZINC05706750

MMsINC code: MMs02487484

• Type: Neutral
• Formula: C₂₈H₂₇N₃O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C28H27N3O5/c32-26(30-25(27(33)34)15-19-9-3-1-4-10-19)24(16-21-17-29-23-14-8-7-13-22(21)23)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-/m1/s1

Potential Energy
Epot(MMFF94)=95.8532 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: 0.179192
• Sterimol/B1: 2.56172
• Sterimol/B2: 4.67129
• Sterimol/B3: 8.64869
• Sterimol/B4: 9.1151
• Sterimol/L: 17.5573

Surface and Volume Properties

• Accessible surface: 785.026
• Positive charged surface: 447.677
• Negative charged surface: 334.647
• Volume: 460.5
• Hydrophobic surface: 598.732
• Hydrophilic surface: 186.294

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