SIAL-ZINC04556915

MMsINC code: MMs03922829

• 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)=111.855 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: 0.0469318
• Sterimol/B1: 2.42733
• Sterimol/B2: 3.93936
• Sterimol/B3: 6.17422
• Sterimol/B4: 7.65325
• Sterimol/L: 22.4136

Surface and Volume Properties

• Accessible surface: 803.553
• Positive charged surface: 571.996
• Negative charged surface: 231.557
• Volume: 439.75
• Hydrophobic surface: 493.282
• Hydrophilic surface: 310.271

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