NCID-ZINC05023848

MMsINC code: MMs02429412

• Type: Neutral
• Formula: C₂₆H₂₂Cl₂N₂O₈
• SMILES: Clc1ccc(cc1)C(OC1C(O)C(OC1COC(=O)c1ccc(Cl)cc1)N1C=C(CC=C)C(=O)NC1=O)=O
• InChI: InChI=1/C26H22Cl2N2O8/c1-2-3-16-12-30(26(35)29-22(16)32)23-20(31)21(38-25(34)15-6-10-18(28)11-7-15)19(37-23)13-36-24(33)14-4-8-17(27)9-5-14/h2,4-12,19-21,23,31H,1,3,13H2,(H,29,32,35)/t19-,20-,21+,23-/m0/s1

Potential Energy
Epot(MMFF94)=93.6771 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 561.374 g/mol
• logS: -7.11209
• SlogP: 3.4734
• Reactive groups: 0

Topological Properties

• Globularity: 0.310876
• Sterimol/B1: 2.11186
• Sterimol/B2: 2.45682
• Sterimol/B3: 9.16639
• Sterimol/B4: 13.0742
• Sterimol/L: 16.6969

Surface and Volume Properties

• Accessible surface: 845.777
• Positive charged surface: 404.452
• Negative charged surface: 441.325
• Volume: 477.375
• Hydrophobic surface: 583.124
• Hydrophilic surface: 262.653

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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