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| SMILES: | O1C(C2OC(OCC2OC1C)C)C(C1C(=O)CC(CC1=O)(C)C)C=1C(=O)CC(CC=1O) (C)C |
| InChI: | InChI=1/C25H36O8/c1-12-30-11-18-22(32-12)23(33-13(2)31-18)21(19-14(26)7-24(3,4)8-15(19)27)20-16(28)9-25(5,6)10-17(20)29/h12-13,18-19,21-23,28H,7-11H2,1-6H3/t12-,13-,18-,21+,22-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=119.507 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 464.555 g/mol | logS: -3.86094 | SlogP: 3.2696 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.377914 | Sterimol/B1: 2.03381 | Sterimol/B2: 2.8345 | Sterimol/B3: 9.18691 | |||
| Sterimol/B4: 9.58915 | Sterimol/L: 14.4942 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.895 | Positive charged surface: 496.832 | Negative charged surface: 185.062 | Volume: 435 | |||
| Hydrophobic surface: 489.982 | Hydrophilic surface: 191.913 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 8 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
