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| SMILES: | O1CCN(CCOCCOCC[NH+](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)/p-3/t17-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=151.582 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 605.574 g/mol | logS: -1.21547 | SlogP: -9.9973 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.222482 | Sterimol/B1: 3.80864 | Sterimol/B2: 5.98911 | Sterimol/B3: 6.19259 | |||
| Sterimol/B4: 9.04067 | Sterimol/L: 18.2936 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 827.169 | Positive charged surface: 539.141 | Negative charged surface: 288.028 | Volume: 532.875 | |||
| Hydrophobic surface: 443.598 | Hydrophilic surface: 383.571 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 8 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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