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| SMILES: | O(C)c1ccc(cc1)/C(/O)=C/1\C(N(CCCC(=O)[O-])C(=O)C\1=O)c1cccnc 1 |
| InChI: | InChI=1/C21H20N2O6/c1-29-15-8-6-13(7-9-15)19(26)17-18(14-4-2-10-22-12-14)23(21(28)20(17)27)11-3-5-16(24)25/h2,4,6-10,12,18,26H,3,5,11H2,1H3,(H,24,25)/p-1/b19-17+/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=72.5005 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.391 g/mol | logS: -2.99482 | SlogP: 1.1375 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0893622 | Sterimol/B1: 3.64638 | Sterimol/B2: 3.64999 | Sterimol/B3: 4.99264 | |||
| Sterimol/B4: 7.665 | Sterimol/L: 19.235 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.599 | Positive charged surface: 394.407 | Negative charged surface: 252.193 | Volume: 362.375 | |||
| Hydrophobic surface: 422.933 | Hydrophilic surface: 223.666 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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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