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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 CNCCC(=O)[O-])C2=O |
| InChI: | InChI=1/C26H31N3O10/c1-25(38)11-5-4-6-14(30)16(11)20(33)17-12(25)9-13-19(29(2)3)21(34)18(23(36)26(13,39)22(17)35)24(37)28-10-27-8-7-15(31)32/h4-6,12-13,18-19,27,30,33,38-39H,7-10H2,1-3H3,(H,28,37)(H,31,32)/p-1/t12-,13-,18-,19-,25+,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=53.9261 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 544.537 g/mol | logS: -1.99441 | SlogP: -2.3683 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.052281 | Sterimol/B1: 2.89782 | Sterimol/B2: 3.16337 | Sterimol/B3: 4.63087 | |||
| Sterimol/B4: 7.76444 | Sterimol/L: 21.7712 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 777.707 | Positive charged surface: 503.051 | Negative charged surface: 274.656 | Volume: 472.75 | |||
| Hydrophobic surface: 427.541 | Hydrophilic surface: 350.166 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 10 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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