PUBCHEM-ZINC03872461

MMsINC code: MMs03081285

• Type: Neutral
• Formula: C₂₁H₃₈N₄O₈
• SMILES: OC(C(N)CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(O)=O)C(O)=O
• InChI: InChI=1/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/t12-,13-,15-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=105.875 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.555 g/mol
• logS: -2.49159
• SlogP: -0.9536
• Reactive groups: 0

Topological Properties

• Globularity: 0.0873514
• Sterimol/B1: 2.74243
• Sterimol/B2: 3.93141
• Sterimol/B3: 5.46528
• Sterimol/B4: 8.58653
• Sterimol/L: 19.6919

Surface and Volume Properties

• Accessible surface: 768.52
• Positive charged surface: 512.426
• Negative charged surface: 256.094
• Volume: 448.375
• Hydrophobic surface: 375.265
• Hydrophilic surface: 393.255

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0