NCID-ZINC06003186

MMsINC code: MMs02514813

• Type: Neutral
• Formula: C₂₆H₂₇N₂O₉P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1)(OCC(=O)c1ccccc1)(OCC(=O)c1ccccc1)=O
• InChI: InChI=1/C26H27N2O9P/c1-18-14-28(26(32)27-25(18)31)24-13-12-21(37-24)15-34-38(33,35-16-22(29)19-8-4-2-5-9-19)36-17-23(30)20-10-6-3-7-11-20/h2-11,14,21,24H,12-13,15-17H2,1H3,(H,27,31,32)/t21-,24+/m1/s1

Potential Energy
Epot(MMFF94)=58.1185 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.481 g/mol
• logS: -5.37366
• SlogP: 2.8006
• Reactive groups: 0

Topological Properties

• Globularity: 0.115813
• Sterimol/B1: 3.19841
• Sterimol/B2: 5.79369
• Sterimol/B3: 6.36773
• Sterimol/B4: 8.39425
• Sterimol/L: 20.4811

Surface and Volume Properties

• Accessible surface: 823.273
• Positive charged surface: 461.597
• Negative charged surface: 361.675
• Volume: 476.875
• Hydrophobic surface: 584.268
• Hydrophilic surface: 239.005

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0