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| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(=O)NC(C(=O)[O-])C)C |
| InChI: | InChI=1/C21H22N2O5/c1-12(19(24)22-13(2)20(25)26)23-21(27)28-11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,12-13,18H,11H2,1-2H3,(H,22,24)(H,23,27)(H,25,26)/p-1/t12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.6335 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.408 g/mol | logS: -5.17592 | SlogP: 1.1682 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0224188 | Sterimol/B1: 2.20188 | Sterimol/B2: 3.20157 | Sterimol/B3: 3.20962 | |||
| Sterimol/B4: 8.89467 | Sterimol/L: 20.0737 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.585 | Positive charged surface: 369.172 | Negative charged surface: 291.394 | Volume: 359.125 | |||
| Hydrophobic surface: 470.576 | Hydrophilic surface: 201.009 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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