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| SMILES: | O(CC=C)c1cc2CCC3C4CCC(O)(C#C)C4(CCC3c2cc1)C |
| InChI: | InChI=1/C23H28O2/c1-4-14-25-17-7-9-18-16(15-17)6-8-20-19(18)10-12-22(3)21(20)11-13-23(22,24)5-2/h2,4,7,9,15,19-21,24H,1,6,8,10-14H2,3H3/t19-,20+,21+,22-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=118.221 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.475 g/mol | logS: -6.0456 | SlogP: 4.47178 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.175714 | Sterimol/B1: 3.64895 | Sterimol/B2: 5.23014 | Sterimol/B3: 5.75967 | |||
| Sterimol/B4: 6.10223 | Sterimol/L: 15.8605 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 584.932 | Positive charged surface: 376.32 | Negative charged surface: 208.612 | Volume: 351.5 | |||
| Hydrophobic surface: 462.182 | Hydrophilic surface: 122.75 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.