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| SMILES: | O1C(OC(C([O-])C(NC(=O)C)C=O)C(O)CO)C(O)C(O)C=C1C(=O)[O-] |
| InChI: | InChI=1/C14H20NO11/c1-5(18)15-6(3-16)10(21)12(8(20)4-17)26-14-11(22)7(19)2-9(25-14)13(23)24/h2-3,6-8,10-12,14,17,19-20,22H,4H2,1H3,(H,15,18)(H,23,24)/q-1/p-1/t6-,7+,8+,10-,11+,12+,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=86.2545 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.302 g/mol | logS: 0.11743 | SlogP: -5.0606 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.122873 | Sterimol/B1: 3.53969 | Sterimol/B2: 3.91419 | Sterimol/B3: 4.97928 | |||
| Sterimol/B4: 7.65769 | Sterimol/L: 15.4097 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 572.711 | Positive charged surface: 312.414 | Negative charged surface: 260.297 | Volume: 310.125 | |||
| Hydrophobic surface: 211.085 | Hydrophilic surface: 361.626 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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