PUBCHEM-ZINC03874332

MMsINC code: MMs03082284

• Type: Neutral
• Formula: C₂₀H₃₀N₄O₁₁
• SMILES: OC(=O)CC(NC(=O)C)C(=O)NC(CCC(O)=O)C(=O)NC(C(C)C)C(=O)NC(CC(O)=O)C=O
• InChI: InChI=1/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12+,13+,17-/m0/s1

Potential Energy
Epot(MMFF94)=85.1387 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.477 g/mol
• logS: -0.88653
• SlogP: -2.3854
• Reactive groups: 1

Topological Properties

• Globularity: 0.108327
• Sterimol/B1: 2.34747
• Sterimol/B2: 5.96797
• Sterimol/B3: 7.13234
• Sterimol/B4: 7.32328
• Sterimol/L: 18.6338

Surface and Volume Properties

• Accessible surface: 782.144
• Positive charged surface: 498.382
• Negative charged surface: 283.761
• Volume: 434.875
• Hydrophobic surface: 321.114
• Hydrophilic surface: 461.03

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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