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| SMILES: | OC1CC2=CCC3C4CCC(C(\C=C\CC(C)C)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-9,18-19,21-25,28H,7,10-17H2,1-5H3/b8-6+/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=140.956 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.648 g/mol | logS: -9.79953 | SlogP: 7.1647 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0522359 | Sterimol/B1: 2.91754 | Sterimol/B2: 3.75528 | Sterimol/B3: 4.37053 | |||
| Sterimol/B4: 5.04591 | Sterimol/L: 20.775 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.829 | Positive charged surface: 500.781 | Negative charged surface: 165.049 | Volume: 431.25 | |||
| Hydrophobic surface: 521.203 | Hydrophilic surface: 144.626 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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.