SIAL-ZINC04556914

MMsINC code: MMs03922827

• Type: Neutral
• Formula: C₂₁H₃₄N₄O₈
• SMILES: O(C(=O)CCC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(C)C)C(O)=O)C)C)C
• InChI: InChI=1/C21H34N4O8/c1-11(2)17(21(31)32)24-19(29)14-7-6-10-25(14)20(30)13(4)23-18(28)12(3)22-15(26)8-9-16(27)33-5/h11-14,17H,6-10H2,1-5H3,(H,22,26)(H,23,28)(H,24,29)(H,31,32)/t12-,13-,14+,17+/m1/s1

Potential Energy
Epot(MMFF94)=117.48 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.523 g/mol
• logS: -2.28023
• SlogP: -0.8346
• Reactive groups: 1

Topological Properties

• Globularity: 0.0335766
• Sterimol/B1: 2.12126
• Sterimol/B2: 3.84942
• Sterimol/B3: 4.15823
• Sterimol/B4: 10.1393
• Sterimol/L: 23.4866

Surface and Volume Properties

• Accessible surface: 796.127
• Positive charged surface: 577.495
• Negative charged surface: 218.632
• Volume: 439.25
• Hydrophobic surface: 500.462
• Hydrophilic surface: 295.665

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0