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| SMILES: | O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C21H29N3O6/c1-14(2)11-16(19(27)22-12-18(25)26)23-20(28)17-9-6-10-24(17)21(29)30-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3,(H,22,27)(H,23,28)(H,25,26)/p-1/t16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.6549 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.47 g/mol | logS: -4.21507 | SlogP: 0.451 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0472635 | Sterimol/B1: 2.0012 | Sterimol/B2: 3.38167 | Sterimol/B3: 4.96551 | |||
| Sterimol/B4: 8.2525 | Sterimol/L: 21.646 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.324 | Positive charged surface: 473.599 | Negative charged surface: 270.725 | Volume: 402.25 | |||
| Hydrophobic surface: 524.6 | Hydrophilic surface: 219.724 | |||||
| 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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