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| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NCC(=O)NC(C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C22H24N2O5/c1-13(2)20(21(26)27)24-19(25)11-23-22(28)29-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18,20H,11-12H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)/p-1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=68.7197 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.435 g/mol | logS: -5.25225 | SlogP: 1.4158 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0407573 | Sterimol/B1: 2.16753 | Sterimol/B2: 5.04054 | Sterimol/B3: 6.29353 | |||
| Sterimol/B4: 6.40405 | Sterimol/L: 19.654 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.189 | Positive charged surface: 392.058 | Negative charged surface: 290.325 | Volume: 378.5 | |||
| Hydrophobic surface: 485.1 | Hydrophilic surface: 208.089 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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