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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)=146.136 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: 0.0441582 | Sterimol/B1: 2.16945 | Sterimol/B2: 4.87815 | Sterimol/B3: 4.94127 | |||
| Sterimol/B4: 5.51043 | Sterimol/L: 18.8887 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.305 | Positive charged surface: 419.696 | Negative charged surface: 243.609 | Volume: 402 | |||
| Hydrophobic surface: 426.893 | Hydrophilic surface: 236.412 | |||||
| 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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