PUBCHEM-ZINC04533809

MMsINC code: MMs03130803

• Type: Neutral
• Formula: C₁₈H₃₄N₄O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C)CC(C)C)C)CC(C)C
• InChI: InChI=1/C18H34N4O5/c1-9(2)7-13(21-15(23)11(5)19)17(25)20-12(6)16(24)22-14(18(26)27)8-10(3)4/h9-14H,7-8,19H2,1-6H3,(H,20,25)(H,21,23)(H,22,24)(H,26,27)/t11-,12-,13+,14+/m1/s1

Potential Energy
Epot(MMFF94)=88.4326 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.493 g/mol
• logS: -3.56871
• SlogP: -0.0153
• Reactive groups: 0

Topological Properties

• Globularity: 0.0852254
• Sterimol/B1: 1.97428
• Sterimol/B2: 3.77339
• Sterimol/B3: 6.19345
• Sterimol/B4: 7.24649
• Sterimol/L: 18.6715

Surface and Volume Properties

• Accessible surface: 701.251
• Positive charged surface: 476.082
• Negative charged surface: 225.169
• Volume: 385.75
• Hydrophobic surface: 357.009
• Hydrophilic surface: 344.242

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 0