NCID-ZINC05181295

MMsINC code: MMs02446435

• Type: Neutral
• Formula: C₂₂H₂₈N₁₀O₈
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCCNc3ncnc4n(cnc34)C3OC(CO)C(O)C3O)c2nc1
• InChI: InChI=1/C22H28N10O8/c33-3-9-13(35)15(37)21(39-9)31-7-29-11-17(25-5-27-19(11)31)23-1-2-24-18-12-20(28-6-26-18)32(8-30-12)22-16(38)14(36)10(4-34)40-22/h5-10,13-16,21-22,33-38H,1-4H2,(H,23,25,27)(H,24,26,28)/t9-,10-,13+,14+,15+,16+,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=190.161 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 560.528 g/mol
• logS: -2.48598
• SlogP: -3.096
• Reactive groups: 0

Topological Properties

• Globularity: 0.0196979
• Sterimol/B1: 2.55605
• Sterimol/B2: 3.15964
• Sterimol/B3: 4.60238
• Sterimol/B4: 8.2996
• Sterimol/L: 26.7769

Surface and Volume Properties

• Accessible surface: 861.105
• Positive charged surface: 709.105
• Negative charged surface: 152
• Volume: 476.125
• Hydrophobic surface: 398.485
• Hydrophilic surface: 462.62

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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