SIAL-ZINC05400870

MMsINC code: MMs03932024

• Type: Neutral
• Formula: C₂₆H₂₁NO₇
• SMILES: O1C(c2c(cccc2)C1=O)C(C(=O)c1ccccc1O)C(=O)C(=O)Nc1ccc(OCC)cc1
• InChI: InChI=1/C26H21NO7/c1-2-33-16-13-11-15(12-14-16)27-25(31)23(30)21(22(29)19-9-5-6-10-20(19)28)24-17-7-3-4-8-18(17)26(32)34-24/h3-14,21,24,28H,2H2,1H3,(H,27,31)/t21-,24+/m1/s1

Potential Energy
Epot(MMFF94)=129.131 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 459.454 g/mol
• logS: -6.08816
• SlogP: 3.8048
• Reactive groups: 0

Topological Properties

• Globularity: 0.111164
• Sterimol/B1: 3.7716
• Sterimol/B2: 5.48599
• Sterimol/B3: 5.74238
• Sterimol/B4: 8.3827
• Sterimol/L: 18.0892

Surface and Volume Properties

• Accessible surface: 739.873
• Positive charged surface: 414.212
• Negative charged surface: 325.661
• Volume: 416.75
• Hydrophobic surface: 541.337
• Hydrophilic surface: 198.536

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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