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| SMILES: | O1C2C1CC1C3C(CCC12C)c1c(cc(O)cc1)CC3 |
| InChI: | InChI=1/C18H22O2/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16-17(18)20-16/h3,5,8,13-17,19H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=99.5728 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 270.372 g/mol | logS: -4.51064 | SlogP: 3.62557 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0996259 | Sterimol/B1: 1.969 | Sterimol/B2: 3.6094 | Sterimol/B3: 4.82221 | |||
| Sterimol/B4: 5.18654 | Sterimol/L: 14.2782 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 466.315 | Positive charged surface: 310.179 | Negative charged surface: 156.136 | Volume: 270.25 | |||
| Hydrophobic surface: 377.497 | Hydrophilic surface: 88.818 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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.