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| SMILES: | O1C(C)C(O)C(N)CC1OC1C2C(CC(O)(C1)C(=O)CO)C(O)=C1C(C2=O)C(=O) c2c(cccc2OC)C1=O |
| InChI: | InChI=1/C27H31NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,12-13,15,17,19,21-22,29,31,33,36H,6-9,28H2,1-2H3/t10-,12+,13+,15+,17-,19+,21-,22-,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=187.434 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 545.541 g/mol | logS: -2.94434 | SlogP: -0.3878 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0912572 | Sterimol/B1: 2.60019 | Sterimol/B2: 2.92186 | Sterimol/B3: 5.52532 | |||
| Sterimol/B4: 8.48196 | Sterimol/L: 18.7525 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 757.737 | Positive charged surface: 529.571 | Negative charged surface: 228.166 | Volume: 469.375 | |||
| Hydrophobic surface: 422.066 | Hydrophilic surface: 335.671 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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