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| SMILES: | O=C(NC(C)C)CN(CC[NH+](CCN(CC(=O)NC(C)C)CC(=O)[O-])CC(=O)[O-] )CC(=O)[O-] |
| InChI: | InChI=1/C20H37N5O8/c1-14(2)21-16(26)9-24(12-19(30)31)7-5-23(11-18(28)29)6-8-25(13-20(32)33)10-17(27)22-15(3)4/h14-15H,5-13H2,1-4H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33)/p-2 |
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Potential Energy Epot(MMFF94)=105.295 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 473.527 g/mol | logS: -1.68267 | SlogP: -7.2258 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104088 | Sterimol/B1: 3.48305 | Sterimol/B2: 4.98939 | Sterimol/B3: 5.39171 | |||
| Sterimol/B4: 9.41712 | Sterimol/L: 18.8061 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.139 | Positive charged surface: 511.162 | Negative charged surface: 281.976 | Volume: 449.375 | |||
| Hydrophobic surface: 437.282 | Hydrophilic surface: 355.857 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 6 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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