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| SMILES: | OC1C(NC(=O)CC2(CCCC2)CC(=O)[O-])CC(O)(CC1O)C(=O)NC1CCCNC1=O |
| InChI: | InChI=1/C21H33N3O8/c25-14-9-21(32,19(31)24-12-4-3-7-22-18(12)30)8-13(17(14)29)23-15(26)10-20(11-16(27)28)5-1-2-6-20/h12-14,17,25,29,32H,1-11H2,(H,22,30)(H,23,26)(H,24,31)(H,27,28)/p-1/t12-,13-,14+,17+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.4216 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.5 g/mol | logS: -2.78613 | SlogP: -2.7968 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.050969 | Sterimol/B1: 2.38403 | Sterimol/B2: 4.35859 | Sterimol/B3: 6.48389 | |||
| Sterimol/B4: 7.04981 | Sterimol/L: 20.1339 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.472 | Positive charged surface: 502.954 | Negative charged surface: 215.518 | Volume: 411 | |||
| Hydrophobic surface: 426.846 | Hydrophilic surface: 291.626 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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