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| SMILES: | s1cccc1CNC(=O)CC1C2(C(CCC1O)C(CO)(C)C(OC(=O)Nc1cc(OC)cc(OC)c 1)CC2)C |
| InChI: | InChI=1/C29H40N2O7S/c1-28-10-9-25(38-27(35)31-18-12-19(36-3)14-20(13-18)37-4)29(2,17-32)24(28)8-7-23(33)22(28)15-26(34)30-16-21-6-5-11-39-21/h5-6,11-14,22-25,32-33H,7-10,15-17H2,1-4H3,(H,30,34)(H,31,35)/t22-,23-,24+,25-,28+,29+/m1/s1 |
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Potential Energy Epot(MMFF94)=225.877 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 560.712 g/mol | logS: -5.1156 | SlogP: 4.8411 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0646438 | Sterimol/B1: 2.69646 | Sterimol/B2: 4.29583 | Sterimol/B3: 6.62861 | |||
| Sterimol/B4: 9.13873 | Sterimol/L: 23.4804 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 871.691 | Positive charged surface: 612.498 | Negative charged surface: 259.193 | Volume: 521.75 | |||
| Hydrophobic surface: 669.542 | Hydrophilic surface: 202.149 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.