NCID-ZINC05811124

MMsINC code: MMs02500588

• 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)=131.604 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: 0.0343785
• Sterimol/B1: 2.18898
• Sterimol/B2: 3.79238
• Sterimol/B3: 5.03993
• Sterimol/B4: 7.68595
• Sterimol/L: 25.0976

Surface and Volume Properties

• Accessible surface: 845.931
• Positive charged surface: 599.186
• Negative charged surface: 246.745
• Volume: 454.625
• Hydrophobic surface: 385.961
• Hydrophilic surface: 459.97

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