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| SMILES: | OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)COC(=O)CCC (=O)[O-] |
| InChI: | InChI=1/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/p-1/t16-,17+,18-,22+,23-,24+,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=108.316 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 459.515 g/mol | logS: -3.98774 | SlogP: 0.6386 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0912307 | Sterimol/B1: 2.52418 | Sterimol/B2: 4.92043 | Sterimol/B3: 5.94596 | |||
| Sterimol/B4: 6.73271 | Sterimol/L: 19.1146 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.69 | Positive charged surface: 428.753 | Negative charged surface: 267.937 | Volume: 426.625 | |||
| Hydrophobic surface: 391.492 | Hydrophilic surface: 305.198 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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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