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| SMILES: | OC1C(N)C=C(CC1O)C(=O)NC(CC(C)C)C(=O)N |
| InChI: | InChI=1/C13H23N3O4/c1-6(2)3-9(12(15)19)16-13(20)7-4-8(14)11(18)10(17)5-7/h4,6,8-11,17-18H,3,5,14H2,1-2H3,(H2,15,19)(H,16,20)/t8-,9-,10-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=56.3358 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 285.344 g/mol | logS: -1.43354 | SlogP: -1.6182 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.159053 | Sterimol/B1: 2.44044 | Sterimol/B2: 3.32959 | Sterimol/B3: 5.4871 | |||
| Sterimol/B4: 6.69749 | Sterimol/L: 13.1724 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 520.323 | Positive charged surface: 365.035 | Negative charged surface: 155.287 | Volume: 272.375 | |||
| Hydrophobic surface: 217.223 | Hydrophilic surface: 303.1 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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
