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| SMILES: | O(CCOc1cc(ccc1N(CC(=O)[O-])CC(O)=O)C)c1cc(ccc1N(CC(=O)[O-])C C(O)=O)CCC[NH3+] |
| InChI: | InChI=1/C26H33N3O10/c1-17-4-6-19(28(13-23(30)31)14-24(32)33)21(11-17)38-9-10-39-22-12-18(3-2-8-27)5-7-20(22)29(15-25(34)35)16-26(36)37/h4-7,11-12H,2-3,8-10,13-16,27H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37)/p-1 |
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Potential Energy Epot(MMFF94)=199.07 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 546.553 g/mol | logS: -4.01675 | SlogP: -2.09091 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.224673 | Sterimol/B1: 2.21677 | Sterimol/B2: 6.50505 | Sterimol/B3: 8.18919 | |||
| Sterimol/B4: 9.39969 | Sterimol/L: 17.5453 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 837.842 | Positive charged surface: 523.729 | Negative charged surface: 314.112 | Volume: 501.625 | |||
| Hydrophobic surface: 443.967 | Hydrophilic surface: 393.875 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 4 | Basic groups: 1 | |||
| 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 | ||||
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