ANALYTICONDISCOVERY-ZINC04221486

MMsINC code: MMs00029854

• Type: Ionized
• Formula: C₂₆H₃₂N₄O₁₀-2
• SMILES: o1cccc1C(=O)NC1CC(N(C1)C(=O)C1CCCCC1C(=O)N1CC(NC(=O)COC)CC1C(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C26H34N4O10/c1-39-13-21(31)27-14-9-18(25(35)36)29(11-14)23(33)16-5-2-3-6-17(16)24(34)30-12-15(10-19(30)26(37)38)28-22(32)20-7-4-8-40-20/h4,7-8,14-19H,2-3,5-6,9-13H2,1H3,(H,27,31)(H,28,32)(H,35,36)(H,37,38)/p-2/t14-,15-,16-,17+,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=91.4671 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 560.56 g/mol
• logS: -4.04053
• SlogP: -2.9828
• Reactive groups: 0

Topological Properties

• Globularity: 0.0754632
• Sterimol/B1: 2.11155
• Sterimol/B2: 3.90357
• Sterimol/B3: 5.69307
• Sterimol/B4: 11.0955
• Sterimol/L: 21.5845

Surface and Volume Properties

• Accessible surface: 847.042
• Positive charged surface: 539.134
• Negative charged surface: 307.908
• Volume: 494.875
• Hydrophobic surface: 601.869
• Hydrophilic surface: 245.173

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0