PUBCHEM-ZINC03872443

MMsINC code: MMs03081272

• 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)=29.3583 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: 0.0681439
• Sterimol/B1: 4.19421
• Sterimol/B2: 4.21445
• Sterimol/B3: 5.39126
• Sterimol/B4: 8.16513
• Sterimol/L: 20.3653

Surface and Volume Properties

• Accessible surface: 831.25
• Positive charged surface: 582.884
• Negative charged surface: 248.366
• Volume: 467.5
• Hydrophobic surface: 350.802
• Hydrophilic surface: 480.448

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