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| SMILES: | O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(Oc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C17H23NO9/c1-9(20)18-13-11(21)7-17(16(24)25,26-10-5-3-2-4-6-10)27-15(13)14(23)12(22)8-19/h2-6,11-15,19,21-23H,7-8H2,1H3,(H,18,20)(H,24,25)/p-1/t11-,12+,13-,14+,15-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=108.25 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.361 g/mol | logS: -1.61053 | SlogP: -3.1198 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.292827 | Sterimol/B1: 3.06907 | Sterimol/B2: 4.24682 | Sterimol/B3: 6.60944 | |||
| Sterimol/B4: 7.12889 | Sterimol/L: 14.4661 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 573.469 | Positive charged surface: 316.801 | Negative charged surface: 256.668 | Volume: 335 | |||
| Hydrophobic surface: 361.716 | Hydrophilic surface: 211.753 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | 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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