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| SMILES: | OC1CC2(C=3C(=CCC2(C)C1C(CCC=C(C)C)C(=O)[O-])C(CCC(=O)[O-])(C )C(CC=3)C(C)=C)C |
| InChI: | InChI=1/C30H44O5/c1-18(2)9-8-10-20(27(34)35)26-24(31)17-30(7)23-12-11-21(19(3)4)28(5,15-14-25(32)33)22(23)13-16-29(26,30)6/h9,12-13,20-21,24,26,31H,3,8,10-11,14-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/p-2/t20-,21+,24-,26+,28+,29-,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=112.851 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 482.661 g/mol | logS: -7.03986 | SlogP: 3.8812 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10371 | Sterimol/B1: 3.18268 | Sterimol/B2: 5.9021 | Sterimol/B3: 6.14142 | |||
| Sterimol/B4: 6.68797 | Sterimol/L: 19.5937 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 749.602 | Positive charged surface: 458.025 | Negative charged surface: 291.576 | Volume: 503.125 | |||
| Hydrophobic surface: 498.15 | Hydrophilic surface: 251.452 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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