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| SMILES: | OC1C(NC(=O)CC(C)(C)C)C=C(CC1O)C(=O)NCC(=O)N |
| InChI: | InChI=1/C15H25N3O5/c1-15(2,3)6-12(21)18-9-4-8(5-10(19)13(9)22)14(23)17-7-11(16)20/h4,9-10,13,19,22H,5-7H2,1-3H3,(H2,16,20)(H,17,23)(H,18,21)/t9-,10-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.0745 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.381 g/mol | logS: -2.11012 | SlogP: -1.4392 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0643767 | Sterimol/B1: 2.18739 | Sterimol/B2: 3.24213 | Sterimol/B3: 3.88426 | |||
| Sterimol/B4: 8.19312 | Sterimol/L: 17.163 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.395 | Positive charged surface: 415.564 | Negative charged surface: 176.831 | Volume: 308.25 | |||
| Hydrophobic surface: 266.267 | Hydrophilic surface: 326.128 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.