NCID-ZINC01862525

MMsINC code: MMs02374207

• Type: Neutral
• Formula: C₂₂H₃₃N₂O₉P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)C=C1)(OCC(=O)C(C)(C)C)(OCC(=O)C(C)(C)C)=O
• InChI: InChI=1/C22H33N2O9P/c1-14-10-24(20(28)23-19(14)27)18-9-8-15(33-18)11-30-34(29,31-12-16(25)21(2,3)4)32-13-17(26)22(5,6)7/h8-10,15,18H,11-13H2,1-7H3,(H,23,27,28)/t15-,18+/m0/s1

Potential Energy
Epot(MMFF94)=51.6277 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.485 g/mol
• logS: -3.16548
• SlogP: 2.0412
• Reactive groups: 1

Topological Properties

• Globularity: 0.131783
• Sterimol/B1: 3.7822
• Sterimol/B2: 4.02921
• Sterimol/B3: 6.17264
• Sterimol/B4: 10.0879
• Sterimol/L: 16.2388

Surface and Volume Properties

• Accessible surface: 797.148
• Positive charged surface: 487.675
• Negative charged surface: 309.473
• Volume: 455.375
• Hydrophobic surface: 457.095
• Hydrophilic surface: 340.053

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