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| SMILES: | O=C1c2c(-c3c1cccc3)c(ccc2)C(=O)NC(C(=O)N1CCCC1C(=O)[O-])C |
| InChI: | InChI=1/C22H20N2O5/c1-12(21(27)24-11-5-10-17(24)22(28)29)23-20(26)16-9-4-8-15-18(16)13-6-2-3-7-14(13)19(15)25/h2-4,6-9,12,17H,5,10-11H2,1H3,(H,23,26)(H,28,29)/p-1/t12-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=111.084 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.403 g/mol | logS: -5.58716 | SlogP: 0.7572 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0961756 | Sterimol/B1: 2.36237 | Sterimol/B2: 3.93413 | Sterimol/B3: 6.55079 | |||
| Sterimol/B4: 8.0196 | Sterimol/L: 15.9092 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.358 | Positive charged surface: 334.256 | Negative charged surface: 282.878 | Volume: 359.875 | |||
| Hydrophobic surface: 437.165 | Hydrophilic surface: 189.193 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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