PUBCHEM-ZINC06631998

MMsINC code: MMs03830389

• Type: Neutral
• Formula: C₂₁H₃₆N₄O₇
• SMILES: O=C1NC(CC1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C(CC)C)C(OC)=O)CO
• InChI: InChI=1/C21H36N4O7/c1-6-12(4)17(21(31)32-5)25-19(29)14(9-11(2)3)23-20(30)15(10-26)24-18(28)13-7-8-16(27)22-13/h11-15,17,26H,6-10H2,1-5H3,(H,22,27)(H,23,30)(H,24,28)(H,25,29)/t12-,13+,14-,15-,17+/m1/s1

Potential Energy
Epot(MMFF94)=115.809 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.54 g/mol
• logS: -3.52437
• SlogP: -1.0231
• Reactive groups: 0

Topological Properties

• Globularity: 0.0526954
• Sterimol/B1: 2.69137
• Sterimol/B2: 4.22002
• Sterimol/B3: 4.75038
• Sterimol/B4: 8.6527
• Sterimol/L: 20.7134

Surface and Volume Properties

• Accessible surface: 782.558
• Positive charged surface: 562.235
• Negative charged surface: 220.323
• Volume: 436.375
• Hydrophobic surface: 483.081
• Hydrophilic surface: 299.477

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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