FDA-ZINC08101206

MMsINC code: MMs01727773

• Type: Ionized
• Formula: C₂₅H₄₅N₁₃O₁₀+2
• SMILES: OC1N=C(NC(C1)C1NC(=O)/C(/NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CC([NH3+])CCC[NH3+])CNC1=O)CO)CO)=C\NC(=O)N)N
• InChI: InChI=1/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/p+2/b13-7-/t10-,11-,12+,14-,15-,17+,18-/m1/s1

Potential Energy
Epot(MMFF94)=14.1544 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 687.716 g/mol
• logS: -0.69037
• SlogP: -10.3164
• Reactive groups: 0

Topological Properties

• Globularity: 0.206721
• Sterimol/B1: 3.97592
• Sterimol/B2: 5.66448
• Sterimol/B3: 7.17305
• Sterimol/B4: 10.9776
• Sterimol/L: 19.71

Surface and Volume Properties

• Accessible surface: 960.859
• Positive charged surface: 730.162
• Negative charged surface: 230.698
• Volume: 603.125
• Hydrophobic surface: 348.048
• Hydrophilic surface: 612.811

Pharmacophoric Properties

• Hydrogen bond donors: 13
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 2
• 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