NANOSIN-ZINC04258064

MMsINC code: MMs02205646

• Type: Ionized
• Formula: C₂₄H₄₆N₄O₁₀+2
• SMILES: O1CC[NH+](CCOCCOCC[NH+](CCOCC1)CC(=O)NCC(OCC)=O)CC(=O)NCC(OCC)=O
• InChI: InChI=1/C24H44N4O10/c1-3-37-23(31)17-25-21(29)19-27-5-9-33-13-15-35-11-7-28(8-12-36-16-14-34-10-6-27)20-22(30)26-18-24(32)38-4-2/h3-20H2,1-2H3,(H,25,29)(H,26,30)/p+2

Potential Energy
Epot(MMFF94)=130.856 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 550.65 g/mol
• logS: -1.87284
• SlogP: -4.8052
• Reactive groups: 1

Topological Properties

• Globularity: 0.0188113
• Sterimol/B1: 3.49746
• Sterimol/B2: 3.60603
• Sterimol/B3: 5.54135
• Sterimol/B4: 5.62512
• Sterimol/L: 31.4489

Surface and Volume Properties

• Accessible surface: 937.471
• Positive charged surface: 793.082
• Negative charged surface: 144.39
• Volume: 538.5
• Hydrophobic surface: 690.782
• Hydrophilic surface: 246.689

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 0

Drug- and Lead-like Properties

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