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| SMILES: | OC1C(NC(=O)C([NH3+])C(C)C)C=C(CC1O)C(=O)NC(CC(C)C)C(=O)N |
| InChI: | InChI=1/C18H32N4O5/c1-8(2)5-12(16(20)25)22-17(26)10-6-11(15(24)13(23)7-10)21-18(27)14(19)9(3)4/h6,8-9,11-15,23-24H,5,7,19H2,1-4H3,(H2,20,25)(H,21,27)(H,22,26)/p+1/t11-,12-,13-,14-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.0308 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.485 g/mol | logS: -2.31247 | SlogP: -2.1942 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137519 | Sterimol/B1: 2.09466 | Sterimol/B2: 3.82005 | Sterimol/B3: 6.51675 | |||
| Sterimol/B4: 7.6426 | Sterimol/L: 17.3432 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.47 | Positive charged surface: 483.048 | Negative charged surface: 195.423 | Volume: 378.75 | |||
| Hydrophobic surface: 324.646 | Hydrophilic surface: 353.824 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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