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| SMILES: | OC1CC2(C(CC1O)C(=O)CC=1C3=CCC(C(O)(C(O)CCC(O)(C)C)C)C3(CCC=1 2)C)C |
| InChI: | InChI=1/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3/t18-,20+,21-,22-,23+,25-,26+,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=183.049 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 462.627 g/mol | logS: -3.18431 | SlogP: 2.8033 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0734525 | Sterimol/B1: 2.55915 | Sterimol/B2: 4.47242 | Sterimol/B3: 5.42808 | |||
| Sterimol/B4: 6.09135 | Sterimol/L: 19.7786 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.459 | Positive charged surface: 483.676 | Negative charged surface: 210.783 | Volume: 454 | |||
| Hydrophobic surface: 409.042 | Hydrophilic surface: 285.417 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.