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| SMILES: | OC1C(C2CCC3(C(CC=C4C5CC(CCC5(C(=O)[O-])C(O)CC34C)(C)C)C2(CC1 O)C)C)(CO)CO |
| InChI: | InChI=1/C30H48O7/c1-25(2)10-11-30(24(36)37)18(12-25)17-6-7-20-26(3)13-19(33)23(35)29(15-31,16-32)21(26)8-9-27(20,4)28(17,5)14-22(30)34/h6,18-23,31-35H,7-16H2,1-5H3,(H,36,37)/p-1/t18-,19+,20+,21-,22+,23+,26-,27+,28-,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=167.724 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 519.699 g/mol | logS: -6.07373 | SlogP: 1.7853 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.126878 | Sterimol/B1: 2.6614 | Sterimol/B2: 3.8128 | Sterimol/B3: 4.85956 | |||
| Sterimol/B4: 7.45868 | Sterimol/L: 17.3251 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.28 | Positive charged surface: 470.043 | Negative charged surface: 211.237 | Volume: 505.75 | |||
| Hydrophobic surface: 409.395 | Hydrophilic surface: 271.885 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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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