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| SMILES: | OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(=O)C(C(=O)N CNCC(=O)[O-])C2=O |
| InChI: | InChI=1/C25H29N3O10/c1-24(37)10-5-4-6-13(29)15(10)19(32)16-11(24)7-12-18(28(2)3)20(33)17(22(35)25(12,38)21(16)34)23(36)27-9-26-8-14(30)31/h4-6,11-12,16-18,26,29,37-38H,7-9H2,1-3H3,(H,27,36)(H,30,31)/p-1/t11-,12-,16-,17-,18-,24-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=75.7253 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 530.51 g/mol | logS: -2.33068 | SlogP: -3.2286 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.214144 | Sterimol/B1: 3.23541 | Sterimol/B2: 5.52632 | Sterimol/B3: 5.92839 | |||
| Sterimol/B4: 7.12697 | Sterimol/L: 17.0079 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.453 | Positive charged surface: 423.349 | Negative charged surface: 280.104 | Volume: 456 | |||
| Hydrophobic surface: 361.773 | Hydrophilic surface: 341.68 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 10 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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