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| SMILES: | OC1CC2CCC3C(CCC4(C3CC=C4)C)C2(CC1)C |
| InChI: | InChI=1/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=123.369 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 274.448 g/mol | logS: -6.08656 | SlogP: 4.5561 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.148939 | Sterimol/B1: 2.16361 | Sterimol/B2: 3.51122 | Sterimol/B3: 4.79183 | |||
| Sterimol/B4: 5.46231 | Sterimol/L: 13.8644 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 475.842 | Positive charged surface: 359.471 | Negative charged surface: 116.371 | Volume: 294.5 | |||
| Hydrophobic surface: 375.122 | Hydrophilic surface: 100.72 | |||||
| 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.