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| SMILES: | O1C=C(C=CC1=O)C1C2(CCC3C(CCC4CC(OC(=O)C)CCC34C)C2(O)CC1OC(=O )C)C |
| InChI: | InChI=1/C28H38O7/c1-16(29)34-20-9-11-26(3)19(13-20)6-7-22-21(26)10-12-27(4)25(18-5-8-24(31)33-15-18)23(35-17(2)30)14-28(22,27)32/h5,8,15,19-23,25,32H,6-7,9-14H2,1-4H3/t19-,20-,21+,22-,23+,25+,26-,27+,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=250.1 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.605 g/mol | logS: -5.88925 | SlogP: 4.2304 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.150919 | Sterimol/B1: 3.38869 | Sterimol/B2: 5.4188 | Sterimol/B3: 5.6004 | |||
| Sterimol/B4: 6.75201 | Sterimol/L: 18.6067 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.264 | Positive charged surface: 458.279 | Negative charged surface: 253.985 | Volume: 458.625 | |||
| Hydrophobic surface: 524.445 | Hydrophilic surface: 187.819 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.