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| SMILES: | O(C(=O)\C=C/C(=O)NCC(N)C(=O)NC(CC(C)C)C(=O)[O-])C |
| InChI: | InChI=1/C14H23N3O6/c1-8(2)6-10(14(21)22)17-13(20)9(15)7-16-11(18)4-5-12(19)23-3/h4-5,8-10H,6-7,15H2,1-3H3,(H,16,18)(H,17,20)(H,21,22)/p-1/b5-4-/t9-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=44.8255 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.345 g/mol | logS: -2.35674 | SlogP: -2.5601 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0789713 | Sterimol/B1: 2.20365 | Sterimol/B2: 3.69506 | Sterimol/B3: 4.22397 | |||
| Sterimol/B4: 7.63697 | Sterimol/L: 17.2377 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.486 | Positive charged surface: 395.231 | Negative charged surface: 215.255 | Volume: 308.375 | |||
| Hydrophobic surface: 330.555 | Hydrophilic surface: 279.931 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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