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| SMILES: | O(C(=O)c1ccc(O)cc1)C1CC2C(O)(CC=C3CC(O)CCC23C)C2(O)CCC(O)(C( =O)C)C12C |
| InChI: | InChI=1/C28H36O8/c1-16(29)26(33)12-13-28(35)25(26,3)22(36-23(32)17-4-6-19(30)7-5-17)15-21-24(2)10-9-20(31)14-18(24)8-11-27(21,28)34/h4-8,20-22,30-31,33-35H,9-15H2,1-3H3/t20-,21-,22+,24-,25+,26+,27+,28+/m0/s1 |
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Potential Energy Epot(MMFF94)=372.593 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 500.588 g/mol | logS: -3.4428 | SlogP: 2.4011 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.2791 | Sterimol/B1: 2.18904 | Sterimol/B2: 4.17729 | Sterimol/B3: 7.44435 | |||
| Sterimol/B4: 8.10721 | Sterimol/L: 15.5352 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.475 | Positive charged surface: 438.808 | Negative charged surface: 221.667 | Volume: 449.375 | |||
| Hydrophobic surface: 448.748 | Hydrophilic surface: 211.727 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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.