NCID-ZINC05833167

MMsINC code: MMs02504060

• Type: Neutral
• Formula: C₂₂H₃₅N₂O₁₁P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1)(OCOC(=O)C(C)(C)C)(OCOC(=O)C(C)(C)C)=O
• InChI: InChI=1/C22H35N2O11P/c1-14-10-24(20(28)23-17(14)25)16-9-8-15(35-16)11-32-36(29,33-12-30-18(26)21(2,3)4)34-13-31-19(27)22(5,6)7/h10,15-16H,8-9,11-13H2,1-7H3,(H,23,25,28)/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=-0.208768 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.499 g/mol
• logS: -2.62784
• SlogP: 2.1284
• Reactive groups: 0

Topological Properties

• Globularity: 0.113663
• Sterimol/B1: 2.65357
• Sterimol/B2: 5.36314
• Sterimol/B3: 6.96304
• Sterimol/B4: 9.27076
• Sterimol/L: 18.2573

Surface and Volume Properties

• Accessible surface: 865.621
• Positive charged surface: 576.069
• Negative charged surface: 289.552
• Volume: 476.875
• Hydrophobic surface: 533.178
• Hydrophilic surface: 332.443

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