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| SMILES: | O1c2c(ccc(OCC(=O)NCC(=O)NC(C(CC)C)C(=O)[O-])c2)C(=CC1=O)CC |
| InChI: | InChI=1/C21H26N2O7/c1-4-12(3)20(21(27)28)23-17(24)10-22-18(25)11-29-14-6-7-15-13(5-2)8-19(26)30-16(15)9-14/h6-9,12,20H,4-5,10-11H2,1-3H3,(H,22,25)(H,23,24)(H,27,28)/p-1/t12-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=87.5953 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.438 g/mol | logS: -5.5144 | SlogP: 0.1748 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0217357 | Sterimol/B1: 2.46129 | Sterimol/B2: 3.49389 | Sterimol/B3: 3.85507 | |||
| Sterimol/B4: 7.65744 | Sterimol/L: 21.1623 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.403 | Positive charged surface: 441.348 | Negative charged surface: 290.054 | Volume: 392 | |||
| Hydrophobic surface: 424.999 | Hydrophilic surface: 306.404 | |||||
| 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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