NCID-ZINC05892654

MMsINC code: MMs02510955

• Type: Neutral
• Formula: C₂₄H₂₄Cl₂N₄O₈
• SMILES: Clc1ccc(-n2nc(c3nc4c(nc23)cc(Cl)cc4)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)cc1
• InChI: InChI=1/C24H24Cl2N4O8/c25-10-1-4-12(5-2-10)30-23-18(27-13-6-3-11(26)7-14(13)28-23)17(29-30)22(15(33)8-31)38-24-21(36)20(35)19(34)16(9-32)37-24/h1-7,15-16,19-22,24,31-36H,8-9H2/t15-,16-,19+,20+,21+,22-,24+/m0/s1

Potential Energy
Epot(MMFF94)=204.055 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 567.382 g/mol
• logS: -4.5852
• SlogP: 0.5818
• Reactive groups: 0

Topological Properties

• Globularity: 0.462293
• Sterimol/B1: 4.78932
• Sterimol/B2: 5.74014
• Sterimol/B3: 7.08306
• Sterimol/B4: 10.6305
• Sterimol/L: 16.2321

Surface and Volume Properties

• Accessible surface: 798.091
• Positive charged surface: 458.44
• Negative charged surface: 339.652
• Volume: 468.125
• Hydrophobic surface: 545.624
• Hydrophilic surface: 252.467

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0