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| SMILES: | O=C1N(CCCCCC(=O)NCC(CC(O)=O)c2ccccc2)C(=O)c2c1cccc2 |
| InChI: | InChI=1/C24H26N2O5/c27-21(25-16-18(15-22(28)29)17-9-3-1-4-10-17)13-5-2-8-14-26-23(30)19-11-6-7-12-20(19)24(26)31/h1,3-4,6-7,9-12,18H,2,5,8,13-16H2,(H,25,27)(H,28,29)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=48.9097 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.481 g/mol | logS: -4.17622 | SlogP: 3.2177 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0347922 | Sterimol/B1: 2.1689 | Sterimol/B2: 3.96515 | Sterimol/B3: 4.2901 | |||
| Sterimol/B4: 7.45096 | Sterimol/L: 22.9481 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.388 | Positive charged surface: 467.265 | Negative charged surface: 284.123 | Volume: 407.375 | |||
| Hydrophobic surface: 544.337 | Hydrophilic surface: 207.051 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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