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| SMILES: | OC1C(N(NC(OC(C)C)=O)C(OC(C)C)=O)C=C(CC1O)C(=O)NCC(=O)N |
| InChI: | InChI=1/C17H28N4O8/c1-8(2)28-16(26)20-21(17(27)29-9(3)4)11-5-10(6-12(22)14(11)24)15(25)19-7-13(18)23/h5,8-9,11-12,14,22,24H,6-7H2,1-4H3,(H2,18,23)(H,19,25)(H,20,26)/t11-,12-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=61.871 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.431 g/mol | logS: -1.99631 | SlogP: -1.095 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100345 | Sterimol/B1: 2.29785 | Sterimol/B2: 3.4595 | Sterimol/B3: 5.93812 | |||
| Sterimol/B4: 9.32407 | Sterimol/L: 18.008 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.72 | Positive charged surface: 453.971 | Negative charged surface: 220.749 | Volume: 379 | |||
| Hydrophobic surface: 294.595 | Hydrophilic surface: 380.125 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.