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| SMILES: | Clc1cc2c(N(CC(C)(C)C)C(=O)C(OC2c2c3c(ccc2)cccc3)CC(=O)NC(CC( =O)[O-])C(=O)[O-])cc1 |
| InChI: | InChI=1/C30H31ClN2O7/c1-30(2,3)16-33-23-12-11-18(31)13-21(23)27(20-10-6-8-17-7-4-5-9-19(17)20)40-24(28(33)37)15-25(34)32-22(29(38)39)14-26(35)36/h4-13,22,24,27H,14-16H2,1-3H3,(H,32,34)(H,35,36)(H,38,39)/p-2/t22-,24+,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=140.026 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 565.022 g/mol | logS: -7.5076 | SlogP: 2.2208 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.181648 | Sterimol/B1: 2.5476 | Sterimol/B2: 4.20403 | Sterimol/B3: 9.14147 | |||
| Sterimol/B4: 9.93679 | Sterimol/L: 16.6789 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 815.457 | Positive charged surface: 394.176 | Negative charged surface: 413.208 | Volume: 513.625 | |||
| Hydrophobic surface: 556.334 | Hydrophilic surface: 259.123 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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