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| SMILES: | OC1C2C3CCC(C(CCC(=O)NCC(=O)[O-])C)C3(CCC2C2(C(C1)CC(O)CC2)C) C |
| InChI: | InChI=1/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=105.024 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 448.624 g/mol | logS: -6.69687 | SlogP: 2.2594 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0749184 | Sterimol/B1: 2.14878 | Sterimol/B2: 4.40864 | Sterimol/B3: 4.68167 | |||
| Sterimol/B4: 6.71603 | Sterimol/L: 21.8674 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.77 | Positive charged surface: 509.564 | Negative charged surface: 201.206 | Volume: 455.625 | |||
| Hydrophobic surface: 452.594 | Hydrophilic surface: 258.176 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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