PUBCHEM-ZINC04577534

MMsINC code: MMs03137136

• Type: Neutral
• Formula: C₂₄H₄₀N₄O₁₄
• SMILES: O1CCN(CCOCCOCCN(CCOCC1)CC(=O)NC(CC(O)=O)C(O)=O)CC(=O)NC(CC(O)=O)C(O)=O
• InChI: InChI=1/C24H40N4O14/c29-19(25-17(23(35)36)13-21(31)32)15-27-1-5-39-9-10-41-7-3-28(4-8-42-12-11-40-6-2-27)16-20(30)26-18(24(37)38)14-22(33)34/h17-18H,1-16H2,(H,25,29)(H,26,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)/t17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=187.134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 608.598 g/mol
• logS: -0.19806
• SlogP: -3.2414
• Reactive groups: 0

Topological Properties

• Globularity: 0.0254523
• Sterimol/B1: 3.05306
• Sterimol/B2: 4.1624
• Sterimol/B3: 4.60339
• Sterimol/B4: 7.28299
• Sterimol/L: 24.4723

Surface and Volume Properties

• Accessible surface: 931.474
• Positive charged surface: 713.998
• Negative charged surface: 217.476
• Volume: 536.75
• Hydrophobic surface: 520.897
• Hydrophilic surface: 410.577

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 16
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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