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| SMILES: | O1C(C(=O)N(CCc2ccccc2)CCC)C(NC(=O)C)C(N)C=C1C(=O)[O-] |
| InChI: | InChI=1/C20H27N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,12,15,17-18H,3,9-11,21H2,1-2H3,(H,22,24)(H,26,27)/p-1/t15-,17+,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.1896 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.444 g/mol | logS: -2.88412 | SlogP: -0.66773 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.203359 | Sterimol/B1: 2.13836 | Sterimol/B2: 5.57507 | Sterimol/B3: 6.03425 | |||
| Sterimol/B4: 9.72272 | Sterimol/L: 16.1353 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.975 | Positive charged surface: 381.437 | Negative charged surface: 283.538 | Volume: 376.625 | |||
| Hydrophobic surface: 439.187 | Hydrophilic surface: 225.788 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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