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| SMILES: | O(C(=O)CCC(=O)[O-])C1CC2C3CC(O)C(=O)C3(CCC2c2c1cc(O)cc2)C |
| InChI: | InChI=1/C22H26O7/c1-22-7-6-13-12-3-2-11(23)8-15(12)18(29-20(27)5-4-19(25)26)9-14(13)16(22)10-17(24)21(22)28/h2-3,8,13-14,16-18,23-24H,4-7,9-10H2,1H3,(H,25,26)/p-1/t13-,14-,16+,17-,18+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=69.6859 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.435 g/mol | logS: -3.4546 | SlogP: 1.4556 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0758303 | Sterimol/B1: 2.08001 | Sterimol/B2: 5.19269 | Sterimol/B3: 5.20767 | |||
| Sterimol/B4: 7.35352 | Sterimol/L: 17.0402 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.659 | Positive charged surface: 380.64 | Negative charged surface: 256.018 | Volume: 367.375 | |||
| Hydrophobic surface: 368.782 | Hydrophilic surface: 267.877 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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