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| SMILES: | O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(CC=C)C(=O)[O-] |
| InChI: | InChI=1/C14H23NO8/c1-3-4-14(13(21)22)5-8(18)10(15-7(2)17)12(23-14)11(20)9(19)6-16/h3,8-12,16,18-20H,1,4-6H2,2H3,(H,15,17)(H,21,22)/p-1/t8-,9+,10+,11+,12+,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=66.2264 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.329 g/mol | logS: -0.40145 | SlogP: -3.5802 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.126672 | Sterimol/B1: 3.81019 | Sterimol/B2: 4.10385 | Sterimol/B3: 5.12183 | |||
| Sterimol/B4: 6.19327 | Sterimol/L: 14.7438 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 526.484 | Positive charged surface: 313.824 | Negative charged surface: 212.66 | Volume: 293.875 | |||
| Hydrophobic surface: 277.349 | Hydrophilic surface: 249.135 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | 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: 0 | ||||
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