NCID-ZINC05327888

MMsINC code: MMs02451185

• Type: Neutral
• Formula: C₁₉H₃₀N₈O₁₀
• SMILES: O1C(C(=O)N)C(NC(=O)C(NC(=O)C(NC(=O)CNC)CO)CO)C(O)C(O)C1N1C=CC(=NC1=O)N
• InChI: InChI=1/C19H30N8O10/c1-22-4-10(30)23-7(5-28)16(34)24-8(6-29)17(35)26-11-12(31)13(32)18(37-14(11)15(21)33)27-3-2-9(20)25-19(27)36/h2-3,7-8,11-14,18,22,28-29,31-32H,4-6H2,1H3,(H2,21,33)(H,23,30)(H,24,34)(H,26,35)(H2,20,25,36)/t7-,8-,11+,12-,13-,14-,18+/m0/s1

Potential Energy
Epot(MMFF94)=128.997 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.495 g/mol
• logS: -0.43308
• SlogP: -7.1167
• Reactive groups: 0

Topological Properties

• Globularity: 0.0600892
• Sterimol/B1: 4.16655
• Sterimol/B2: 4.33175
• Sterimol/B3: 5.22211
• Sterimol/B4: 7.69648
• Sterimol/L: 22.2289

Surface and Volume Properties

• Accessible surface: 797.512
• Positive charged surface: 587.901
• Negative charged surface: 209.612
• Volume: 447.875
• Hydrophobic surface: 316.885
• Hydrophilic surface: 480.627

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0