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| SMILES: | O1c2c(ccc(OCC(=O)NCC(=O)NC(C(CC)C)C(=O)[O-])c2)C(C)=C(C)C1=O |
| InChI: | InChI=1/C21H26N2O7/c1-5-11(2)19(20(26)27)23-17(24)9-22-18(25)10-29-14-6-7-15-12(3)13(4)21(28)30-16(15)8-14/h6-8,11,19H,5,9-10H2,1-4H3,(H,22,25)(H,23,24)(H,26,27)/p-1/t11-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=93.0464 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.438 g/mol | logS: -5.01613 | SlogP: 0.1748 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.019951 | Sterimol/B1: 2.23478 | Sterimol/B2: 3.09476 | Sterimol/B3: 4.34557 | |||
| Sterimol/B4: 7.41706 | Sterimol/L: 22.1246 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.216 | Positive charged surface: 436.663 | Negative charged surface: 284.553 | Volume: 389.875 | |||
| Hydrophobic surface: 451.34 | Hydrophilic surface: 269.876 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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