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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1) C |
| InChI: | InChI=1/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16-,18+,19-,20+,21+,23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=130.467 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 445.488 g/mol | logS: -4.34579 | SlogP: 0.04807 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0480525 | Sterimol/B1: 2.08967 | Sterimol/B2: 4.19286 | Sterimol/B3: 5.68721 | |||
| Sterimol/B4: 6.11957 | Sterimol/L: 18.6768 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.521 | Positive charged surface: 424.601 | Negative charged surface: 244.919 | Volume: 405 | |||
| Hydrophobic surface: 428.433 | Hydrophilic surface: 241.088 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 2 | 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: 1 | ||||
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