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| SMILES: | O1C(CC2C3(C(CCC12COC(=O)C)C1(C(CC3)C(CCC1)(C)C)C)C)C1=CC(OC1 O)=O |
| InChI: | InChI=1/C27H40O6/c1-16(28)31-15-27-12-8-20-25(4)10-6-9-24(2,3)19(25)7-11-26(20,5)21(27)14-18(33-27)17-13-22(29)32-23(17)30/h13,18-21,23,30H,6-12,14-15H2,1-5H3/t18-,19-,20-,21+,23+,25+,26-,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=151.479 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.611 g/mol | logS: -8.57419 | SlogP: 4.5377 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124285 | Sterimol/B1: 2.28586 | Sterimol/B2: 3.87017 | Sterimol/B3: 4.20124 | |||
| Sterimol/B4: 9.83088 | Sterimol/L: 16.762 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.256 | Positive charged surface: 425.958 | Negative charged surface: 237.298 | Volume: 446.125 | |||
| Hydrophobic surface: 435.117 | Hydrophilic surface: 228.139 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.