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| SMILES: | O(C(=O)C)C1CC2=CCC3C4CCC(C(\C=C\CC(C)C)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,9-10,19-20,23-27H,8,11-18H2,1-6H3/b9-7+/t20-,23+,24-,25+,26+,27-,28+,29-/m1/s1 |
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Potential Energy Epot(MMFF94)=172.863 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.685 g/mol | logS: -10.4176 | SlogP: 7.7355 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0848748 | Sterimol/B1: 2.06363 | Sterimol/B2: 4.13624 | Sterimol/B3: 4.25725 | |||
| Sterimol/B4: 10.2698 | Sterimol/L: 17.8322 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.611 | Positive charged surface: 524.334 | Negative charged surface: 193.276 | Volume: 464.75 | |||
| Hydrophobic surface: 581.861 | Hydrophilic surface: 135.75 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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.