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| SMILES: | OC1CCC2(C(CC=C3C4CCC(C(CCC(C(C)=C)CC)C)C4(CCC23)C)C1C)C |
| InChI: | InChI=1/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,20-22,24-28,31H,2,8-10,12-18H2,1,3-7H3/t20-,21-,22+,24+,25+,26+,27-,28+,29-,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=211.551 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.729 g/mol | logS: -10.7183 | SlogP: 8.1909 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0882286 | Sterimol/B1: 2.61833 | Sterimol/B2: 4.22281 | Sterimol/B3: 4.7426 | |||
| Sterimol/B4: 6.29782 | Sterimol/L: 19.7473 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.505 | Positive charged surface: 524.621 | Negative charged surface: 189.883 | Volume: 475.25 | |||
| Hydrophobic surface: 554.961 | Hydrophilic surface: 159.544 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.