NCID-ZINC05460008

MMsINC code: MMs02463655

• Type: Neutral
• Formula: C₂₆H₃₂N₂O₆
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NCCCCC(NC(OC(C)(C)C)=O)C(O)=O
• InChI: InChI=1/C26H32N2O6/c1-26(2,3)34-25(32)28-22(23(29)30)14-8-9-15-27-24(31)33-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/t22-/m0/s1

Potential Energy
Epot(MMFF94)=70.8875 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.55 g/mol
• logS: -5.92481
• SlogP: 4.6733
• Reactive groups: 0

Topological Properties

• Globularity: 0.0215976
• Sterimol/B1: 3.27596
• Sterimol/B2: 3.81336
• Sterimol/B3: 5.06814
• Sterimol/B4: 7.31713
• Sterimol/L: 22.7544

Surface and Volume Properties

• Accessible surface: 830.879
• Positive charged surface: 530.158
• Negative charged surface: 290.262
• Volume: 456
• Hydrophobic surface: 599.486
• Hydrophilic surface: 231.393

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: 0