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| SMILES: | OC1CC2C(C3CCC(C(CCCC(C)C)C)C13C)C(O)CC1=CC(=O)CCC12C |
| InChI: | InChI=1/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20+,21+,22-,23-,24+,25-,26-,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=194.84 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.646 g/mol | logS: -7.24117 | SlogP: 5.5385 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0726342 | Sterimol/B1: 2.35676 | Sterimol/B2: 3.68574 | Sterimol/B3: 4.89329 | |||
| Sterimol/B4: 7.08126 | Sterimol/L: 20.3414 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.735 | Positive charged surface: 488.599 | Negative charged surface: 184.136 | Volume: 439.25 | |||
| Hydrophobic surface: 477.703 | Hydrophilic surface: 195.032 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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.