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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 CNCCCO)C2=O |
| InChI: | InChI=1/C26H33N3O9/c1-25(37)12-6-4-7-15(31)16(12)20(32)17-13(25)10-14-19(29(2)3)21(33)18(23(35)26(14,38)22(17)34)24(36)28-11-27-8-5-9-30/h4,6-7,13-14,18-19,27,30-32,37-38H,5,8-11H2,1-3H3,(H,28,36)/t13-,14-,18-,19-,25+,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=149.674 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 531.562 g/mol | logS: -1.85543 | SlogP: -1.1259 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0913611 | Sterimol/B1: 2.97094 | Sterimol/B2: 4.38216 | Sterimol/B3: 4.67566 | |||
| Sterimol/B4: 7.42648 | Sterimol/L: 20.3877 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 772.518 | Positive charged surface: 583.361 | Negative charged surface: 189.157 | Volume: 469.125 | |||
| Hydrophobic surface: 452.649 | Hydrophilic surface: 319.869 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 11 | 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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