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| SMILES: | O(C(=O)C)C1CCC2(C(CCC3(C2C=C(C)C2(C)C3(C(OC)=O)C(O)=C(C)C2=O )C)C1(C)C)C=O |
| InChI: | InChI=1/C28H38O7/c1-15-13-19-25(6,28(23(33)34-8)22(32)16(2)21(31)26(15,28)7)11-9-18-24(4,5)20(35-17(3)30)10-12-27(18,19)14-29/h13-14,18-20,32H,9-12H2,1-8H3/t18-,19-,20+,25+,26+,27+,28-/m1/s1 |
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Potential Energy Epot(MMFF94)=253.826 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.605 g/mol | logS: -4.09055 | SlogP: 4.4962 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.254245 | Sterimol/B1: 2.07961 | Sterimol/B2: 2.87092 | Sterimol/B3: 6.90939 | |||
| Sterimol/B4: 8.00054 | Sterimol/L: 16.0189 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.624 | Positive charged surface: 440.273 | Negative charged surface: 234.351 | Volume: 458.625 | |||
| Hydrophobic surface: 497.679 | Hydrophilic surface: 176.945 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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