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| SMILES: | O1C2C(OC(OC2)c2ccccc2)C(OC(C(=O)[O-])C)C(NC(=O)C)C1OCc1cc2c( cc1)cccc2 |
| InChI: | InChI=1/C29H31NO8/c1-17(27(32)33)36-26-24(30-18(2)31)29(34-15-19-12-13-20-8-6-7-11-22(20)14-19)37-23-16-35-28(38-25(23)26)21-9-4-3-5-10-21/h3-14,17,23-26,28-29H,15-16H2,1-2H3,(H,30,31)(H,32,33)/p-1/t17-,23+,24+,25+,26-,28-,29-/m1/s1 |
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Potential Energy Epot(MMFF94)=118.256 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 520.558 g/mol | logS: -6.53999 | SlogP: 2.5857 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.198136 | Sterimol/B1: 2.51175 | Sterimol/B2: 4.5446 | Sterimol/B3: 7.48987 | |||
| Sterimol/B4: 8.10163 | Sterimol/L: 19.5398 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.692 | Positive charged surface: 451.551 | Negative charged surface: 299.503 | Volume: 486.125 | |||
| Hydrophobic surface: 637.124 | Hydrophilic surface: 124.568 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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