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| SMILES: | O=C(Nc1ccc(cc1)C(=O)N(CC)c1ccccc1)C1C2CC(C=C2)C1C(=O)[O-] |
| InChI: | InChI=1/C24H24N2O4/c1-2-26(19-6-4-3-5-7-19)23(28)15-10-12-18(13-11-15)25-22(27)20-16-8-9-17(14-16)21(20)24(29)30/h3-13,16-17,20-21H,2,14H2,1H3,(H,25,27)(H,29,30)/p-1/t16-,17+,20+,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=86.9884 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.458 g/mol | logS: -4.37911 | SlogP: 2.48 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0502368 | Sterimol/B1: 2.29343 | Sterimol/B2: 3.70964 | Sterimol/B3: 3.88211 | |||
| Sterimol/B4: 6.38955 | Sterimol/L: 20.1033 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.335 | Positive charged surface: 391 | Negative charged surface: 272.335 | Volume: 388.5 | |||
| Hydrophobic surface: 497.772 | Hydrophilic surface: 165.563 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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