NCID-ZINC04964084

MMsINC code: MMs02420745

• Type: Neutral
• Formula: C₂₃H₃₂N₆O₁₄
• SMILES: O1C(C(NC(=O)C(N)C(O)C(O)COC(=O)N)C(=O)N2C\C(=C/C)\C2C(O)=O)C(O)C(O)C1N1C=C(CO)C(=O)NC1=O
• InChI: InChI=1/C23H32N6O14/c1-2-7-3-28(12(7)21(38)39)19(37)11(26-18(36)10(24)13(32)9(31)6-42-22(25)40)16-14(33)15(34)20(43-16)29-4-8(5-30)17(35)27-23(29)41/h2,4,9-16,20,30-34H,3,5-6,24H2,1H3,(H2,25,40)(H,26,36)(H,38,39)(H,27,35,41)/b7-2+/t9-,10-,11-,12+,13-,14-,15+,16-,20-/m1/s1

Potential Energy
Epot(MMFF94)=154.063 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 616.537 g/mol
• logS: -0.74295
• SlogP: -6.268
• Reactive groups: 0

Topological Properties

• Globularity: 0.369266
• Sterimol/B1: 4.01899
• Sterimol/B2: 5.73694
• Sterimol/B3: 6.1729
• Sterimol/B4: 9.6811
• Sterimol/L: 17.093

Surface and Volume Properties

• Accessible surface: 836.511
• Positive charged surface: 545.5
• Negative charged surface: 248.157
• Volume: 503.375
• Hydrophobic surface: 304.962
• Hydrophilic surface: 531.549

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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