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| SMILES: | O(C)c1ccc(NC(=O)c2ccccc2NC(=O)C2CC=CCC2C(=O)[O-])cc1 |
| InChI: | InChI=1/C22H22N2O5/c1-29-15-12-10-14(11-13-15)23-21(26)18-8-4-5-9-19(18)24-20(25)16-6-2-3-7-17(16)22(27)28/h2-5,8-13,16-17H,6-7H2,1H3,(H,23,26)(H,24,25)(H,27,28)/p-1/t16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.3445 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.419 g/mol | logS: -3.79509 | SlogP: 2.2183 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0528803 | Sterimol/B1: 3.07282 | Sterimol/B2: 3.68242 | Sterimol/B3: 4.27733 | |||
| Sterimol/B4: 10.5721 | Sterimol/L: 17.4836 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.022 | Positive charged surface: 403.263 | Negative charged surface: 270.76 | Volume: 369.75 | |||
| Hydrophobic surface: 508.199 | Hydrophilic surface: 165.823 | |||||
| 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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