PUBCHEM-ZINC03872444

MMsINC code: MMs03081274

• Type: Neutral
• Formula: C₂₁H₃₆N₈O₇
• SMILES: OC(=O)C(NC(=O)NC(C(=O)NC(CCC(=O)N)C(=O)NC(C=O)C)C1NC(=NCC1)N)CC(C)C
• InChI: InChI=1/C21H36N8O7/c1-10(2)8-14(19(34)35)28-21(36)29-16(12-6-7-24-20(23)27-12)18(33)26-13(4-5-15(22)31)17(32)25-11(3)9-30/h9-14,16H,4-8H2,1-3H3,(H2,22,31)(H,25,32)(H,26,33)(H,34,35)(H3,23,24,27)(H2,28,29,36)/t11-,12-,13-,14-,16+/m0/s1

Potential Energy
Epot(MMFF94)=40.4158 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.568 g/mol
• logS: -2.7919
• SlogP: -2.716
• Reactive groups: 1

Topological Properties

• Globularity: 0.10813
• Sterimol/B1: 2.8986
• Sterimol/B2: 5.34597
• Sterimol/B3: 7.09921
• Sterimol/B4: 7.3179
• Sterimol/L: 20.4146

Surface and Volume Properties

• Accessible surface: 812.859
• Positive charged surface: 560.878
• Negative charged surface: 251.981
• Volume: 464.75
• Hydrophobic surface: 337.504
• Hydrophilic surface: 475.355

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 8
• 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: 3
• Oprea's lead like rule: 0