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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1c2c(cccc2)c(OC(=O)NC)cc1 |
| InChI: | InChI=1/C18H19NO9/c1-19-18(25)27-11-7-6-10(8-4-2-3-5-9(8)11)26-17-14(22)12(20)13(21)15(28-17)16(23)24/h2-7,12-15,17,20-22H,1H3,(H,19,25)(H,23,24)/p-1/t12-,13-,14+,15-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=90.4918 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.34 g/mol | logS: -3.3214 | SlogP: -1.5057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0550616 | Sterimol/B1: 2.43038 | Sterimol/B2: 2.86447 | Sterimol/B3: 4.96021 | |||
| Sterimol/B4: 8.59214 | Sterimol/L: 16.7658 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.887 | Positive charged surface: 362.73 | Negative charged surface: 238.476 | Volume: 332.5 | |||
| Hydrophobic surface: 354.646 | Hydrophilic surface: 256.241 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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