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| SMILES: | OC1CC2=CC=C3C4CCC(C(C\C=C(\C(C)C)/CC)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h9-11,19-20,23,25-27,30H,7-8,12-18H2,1-6H3/b21-9-/t20-,23+,25-,26+,27+,28+,29-/m1/s1 |
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Potential Energy Epot(MMFF94)=189.607 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.686 g/mol | logS: -9.93571 | SlogP: 7.865 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0900244 | Sterimol/B1: 2.33239 | Sterimol/B2: 4.59795 | Sterimol/B3: 4.65689 | |||
| Sterimol/B4: 7.18095 | Sterimol/L: 19.3645 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.163 | Positive charged surface: 493.86 | Negative charged surface: 194.304 | Volume: 455 | |||
| Hydrophobic surface: 535.353 | Hydrophilic surface: 152.81 | |||||
| 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.