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| SMILES: | OC1=CC(=O)C2(CC(CC=C(C)C)C(CCC=C(C)C)(C)C1(C(=O)C(C)C)C2=O)C C=C(C)C |
| InChI: | InChI=1/C30H44O4/c1-19(2)11-10-15-28(9)23(13-12-20(3)4)18-29(16-14-21(5)6)24(31)17-25(32)30(28,27(29)34)26(33)22(7)8/h11-12,14,17,22-23,32H,10,13,15-16,18H2,1-9H3/t23-,28+,29-,30-/m0/s1 |
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Potential Energy Epot(MMFF94)=204.344 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 468.678 g/mol | logS: -8.05792 | SlogP: 7.2632 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.415957 | Sterimol/B1: 2.30335 | Sterimol/B2: 3.86182 | Sterimol/B3: 7.82401 | |||
| Sterimol/B4: 11.2959 | Sterimol/L: 15.4536 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 758.064 | Positive charged surface: 494.028 | Negative charged surface: 264.036 | Volume: 491.625 | |||
| Hydrophobic surface: 609.751 | Hydrophilic surface: 148.313 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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