NCID-ZINC05479395

MMsINC code: MMs02465176

• Type: Neutral
• Formula: C₂₆H₂₆N₂O₅
• SMILES: O=C1\C(=C(/O)\C=C/C=C/c2ccccc2)\C(=O)NC1CCCNC(OCc1ccccc1)=O
• InChI: InChI=1/C26H26N2O5/c29-22(16-8-7-12-19-10-3-1-4-11-19)23-24(30)21(28-25(23)31)15-9-17-27-26(32)33-18-20-13-5-2-6-14-20/h1-8,10-14,16,21,29H,9,15,17-18H2,(H,27,32)(H,28,31)/b12-7+,16-8-,23-22-/t21-/m0/s1

Potential Energy
Epot(MMFF94)=103.52 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 446.503 g/mol
• logS: -6.26006
• SlogP: 4.1086
• Reactive groups: 1

Topological Properties

• Globularity: 0.0135114
• Sterimol/B1: 3.06121
• Sterimol/B2: 3.30723
• Sterimol/B3: 3.91713
• Sterimol/B4: 5.79898
• Sterimol/L: 27.4829

Surface and Volume Properties

• Accessible surface: 811.303
• Positive charged surface: 484.581
• Negative charged surface: 326.722
• Volume: 432.625
• Hydrophobic surface: 615.951
• Hydrophilic surface: 195.352

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1