NANOSIN-ZINC02023933

MMsINC code: MMs02201373

• Type: Neutral
• Formula: C₃₀H₂₆N₄O₆
• SMILES: OC(=O)C(NC(=O)c1cc(ccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C30H26N4O6/c35-27(33-25(29(37)38)13-19-15-31-23-10-3-1-8-21(19)23)17-6-5-7-18(12-17)28(36)34-26(30(39)40)14-20-16-32-24-11-4-2-9-22(20)24/h1-12,15-16,25-26,31-32H,13-14H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40)/t25-,26+

Potential Energy
Epot(MMFF94)=116.013 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 538.56 g/mol
• logS: -5.90736
• SlogP: 3.50054
• Reactive groups: 0

Topological Properties

• Globularity: 0.0976101
• Sterimol/B1: 2.35154
• Sterimol/B2: 4.46399
• Sterimol/B3: 7.12501
• Sterimol/B4: 8.04795
• Sterimol/L: 17.8148

Surface and Volume Properties

• Accessible surface: 825.048
• Positive charged surface: 453.088
• Negative charged surface: 365.434
• Volume: 494.375
• Hydrophobic surface: 508.616
• Hydrophilic surface: 316.432

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0