NCID-ZINC01862527

MMsINC code: MMs02374208

• 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)=35.539 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: 0.156844
• Sterimol/B1: 2.15639
• Sterimol/B2: 3.26819
• Sterimol/B3: 8.34616
• Sterimol/B4: 9.12202
• Sterimol/L: 18.9822

Surface and Volume Properties

• Accessible surface: 798.68
• Positive charged surface: 481.771
• Negative charged surface: 316.909
• Volume: 456.625
• Hydrophobic surface: 454.347
• Hydrophilic surface: 344.333

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