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| SMILES: | OC1C(NC(=O)C(NC)C(C)C)C=C(CC1O)C(=O)NC(C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C18H31N3O6/c1-8(2)13(19-5)17(25)20-11-6-10(7-12(22)15(11)23)16(24)21-14(9(3)4)18(26)27/h6,8-9,11-15,19,22-23H,7H2,1-5H3,(H,20,25)(H,21,24)(H,26,27)/p-1/t11-,12-,13+,14-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=60.3577 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.453 g/mol | logS: -1.5615 | SlogP: -2.3422 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103558 | Sterimol/B1: 2.46352 | Sterimol/B2: 3.3441 | Sterimol/B3: 4.85539 | |||
| Sterimol/B4: 8.32632 | Sterimol/L: 17.0388 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.533 | Positive charged surface: 423.822 | Negative charged surface: 223.711 | Volume: 370.625 | |||
| Hydrophobic surface: 353.417 | Hydrophilic surface: 294.116 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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