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| SMILES: | OC1CC2=CCC3C4CCC(C(\C=C\C(C(CC)=C)CC)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C30H48O/c1-7-20(3)22(8-2)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h9-11,21-22,24-28,31H,3,7-8,12-19H2,1-2,4-6H3/b10-9+/t21-,22-,24+,25+,26-,27+,28+,29+,30-/m1/s1 |
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Potential Energy Epot(MMFF94)=157.521 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.713 g/mol | logS: -11.1276 | SlogP: 8.111 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0576723 | Sterimol/B1: 3.68128 | Sterimol/B2: 4.0055 | Sterimol/B3: 4.07092 | |||
| Sterimol/B4: 5.64632 | Sterimol/L: 20.6936 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.657 | Positive charged surface: 534.592 | Negative charged surface: 193.065 | Volume: 477.25 | |||
| Hydrophobic surface: 557.541 | Hydrophilic surface: 170.116 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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.