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| SMILES: | O(C)c1cc2cc(n(c2cc1)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C20H27N3O5/c1-11(2)8-15(18(24)21-12(3)20(26)27)22-19(25)17-10-13-9-14(28-5)6-7-16(13)23(17)4/h6-7,9-12,15H,8H2,1-5H3,(H,21,24)(H,22,25)(H,26,27)/p-1/t12-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=58.2105 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.444 g/mol | logS: -4.23371 | SlogP: 0.9452 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0741225 | Sterimol/B1: 2.84293 | Sterimol/B2: 3.85738 | Sterimol/B3: 4.86675 | |||
| Sterimol/B4: 9.26847 | Sterimol/L: 19.3127 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.042 | Positive charged surface: 448.466 | Negative charged surface: 235.587 | Volume: 376.25 | |||
| Hydrophobic surface: 486.694 | Hydrophilic surface: 202.348 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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