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| SMILES: | OC1CCC2C3C(CCC12C)C1(C(CC3)CCC=C1)C |
| InChI: | InChI=1/C19H30O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h4,11,13-17,20H,3,5-10,12H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=111.752 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 274.448 g/mol | logS: -5.45966 | SlogP: 4.5561 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.13086 | Sterimol/B1: 2.14351 | Sterimol/B2: 3.52492 | Sterimol/B3: 4.72486 | |||
| Sterimol/B4: 5.17553 | Sterimol/L: 14.139 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 481.479 | Positive charged surface: 368.921 | Negative charged surface: 112.558 | Volume: 295.875 | |||
| Hydrophobic surface: 387.066 | Hydrophilic surface: 94.413 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.