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| SMILES: | OC=1C2(CC(CC=C(C)C)C(CCC=C(C)C)(C)C(C(=O)C(C)C)(C2=O)C(=O)C= 1CC=C(C)C)CC=C(C)C |
| InChI: | InChI=1/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34-,35+/m0/s1 |
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Potential Energy Epot(MMFF94)=370.098 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 536.797 g/mol | logS: -9.73336 | SlogP: 8.9897 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.332135 | Sterimol/B1: 2.55929 | Sterimol/B2: 7.12439 | Sterimol/B3: 8.35034 | |||
| Sterimol/B4: 8.54994 | Sterimol/L: 17.9057 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 823.022 | Positive charged surface: 555.141 | Negative charged surface: 267.881 | Volume: 568.375 | |||
| Hydrophobic surface: 706.275 | Hydrophilic surface: 116.747 | |||||
| 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: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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