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| SMILES: | OC1CC(O)C\C(=C/C=C/2\C3CCC(C(CCC(O)C(C)C)C)C3(CCC\2)C)\C1=C |
| InChI: | InChI=1/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9-,21-10+/t18-,22-,23-,24+,25-,26+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=174.831 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.646 g/mol | logS: -7.46236 | SlogP: 5.5606 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102795 | Sterimol/B1: 2.88655 | Sterimol/B2: 3.2545 | Sterimol/B3: 6.0112 | |||
| Sterimol/B4: 9.38252 | Sterimol/L: 17.8704 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.275 | Positive charged surface: 529.407 | Negative charged surface: 198.868 | Volume: 447.25 | |||
| Hydrophobic surface: 505.664 | Hydrophilic surface: 222.611 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.