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| SMILES: | OC1(CCC2C3C(C4C(CC3)=CCCC4)CCC12C)CC=C |
| InChI: | InChI=1/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17-,18+,19+,20+,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=111.768 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.486 g/mol | logS: -5.45122 | SlogP: 5.2564 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.136292 | Sterimol/B1: 2.4423 | Sterimol/B2: 3.20516 | Sterimol/B3: 5.22229 | |||
| Sterimol/B4: 5.34906 | Sterimol/L: 15.6399 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 524.832 | Positive charged surface: 386.556 | Negative charged surface: 138.276 | Volume: 325.125 | |||
| Hydrophobic surface: 427.943 | Hydrophilic surface: 96.889 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.