NCID-ZINC05811075

MMsINC code: MMs02500562

• Type: Neutral
• Formula: C₂₀H₃₇N₇O₇
• SMILES: OCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN)CC(C)C)C)C)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C20H37N7O7/c1-9(2)6-13(26-15(29)7-21)19(33)25-11(4)17(31)24-12(5)18(32)27-14(8-28)20(34)23-10(3)16(22)30/h9-14,28H,6-8,21H2,1-5H3,(H2,22,30)(H,23,34)(H,24,31)(H,25,33)(H,26,29)(H,27,32)/t10-,11-,12-,13+,14-/m0/s1

Potential Energy
Epot(MMFF94)=135.384 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.558 g/mol
• logS: -2.76182
• SlogP: -4.0475
• Reactive groups: 0

Topological Properties

• Globularity: 0.0238866
• Sterimol/B1: 2.18297
• Sterimol/B2: 2.70438
• Sterimol/B3: 4.02534
• Sterimol/B4: 7.80067
• Sterimol/L: 25.4305

Surface and Volume Properties

• Accessible surface: 827.894
• Positive charged surface: 577.996
• Negative charged surface: 249.899
• Volume: 454.875
• Hydrophobic surface: 371.535
• Hydrophilic surface: 456.359

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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: 2
• Oprea's lead like rule: 0