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| SMILES: | OC12C(CC3C(=C1O)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/h4-6,12-13,18-19,27,30,35,38-39H,7-10H2,1-3H3,(H,28,37)(H,31,32)/t12-,13-,18-,19-,25+,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=146.682 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 545.545 g/mol | logS: -1.73396 | SlogP: -0.877 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.088826 | Sterimol/B1: 3.07701 | Sterimol/B2: 4.27901 | Sterimol/B3: 4.53049 | |||
| Sterimol/B4: 7.36467 | Sterimol/L: 20.7091 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 769.841 | Positive charged surface: 549.136 | Negative charged surface: 220.705 | Volume: 468.75 | |||
| Hydrophobic surface: 406.729 | Hydrophilic surface: 363.112 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | Hydrogen bond acceptors: 12 | Acid groups: 0 | 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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