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| SMILES: | S(OC1CCC2C3C(CCC12C)c1c(cc(OC2OC(C(=O)[O-])C(O)C(O)C2O)cc1)C C3)(=O)(=O)[O-] |
| InChI: | InChI=1/C24H32O11S/c1-24-9-8-14-13-5-3-12(33-23-20(27)18(25)19(26)21(34-23)22(28)29)10-11(13)2-4-15(14)16(24)6-7-17(24)35-36(30,31)32/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/t14-,15+,16+,17+,18-,19+,20-,21-,23+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=136.14 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 526.559 g/mol | logS: -5.00077 | SlogP: -0.67563 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0854974 | Sterimol/B1: 3.01524 | Sterimol/B2: 4.61644 | Sterimol/B3: 5.37572 | |||
| Sterimol/B4: 6.58624 | Sterimol/L: 18.0114 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.591 | Positive charged surface: 408.284 | Negative charged surface: 310.308 | Volume: 442.75 | |||
| Hydrophobic surface: 403.456 | Hydrophilic surface: 315.135 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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