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| SMILES: | O(Cc1ccccc1)C(=O)N(CC(O)C(NC(=O)C)C(O)C=O)CC(OC)=O |
| InChI: | InChI=1/C18H24N2O8/c1-12(22)19-17(15(24)10-21)14(23)8-20(9-16(25)27-2)18(26)28-11-13-6-4-3-5-7-13/h3-7,10,14-15,17,23-24H,8-9,11H2,1-2H3,(H,19,22)/t14-,15+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=76.7701 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.396 g/mol | logS: -1.71741 | SlogP: -0.51 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0613579 | Sterimol/B1: 3.18372 | Sterimol/B2: 3.87237 | Sterimol/B3: 5.01344 | |||
| Sterimol/B4: 7.67243 | Sterimol/L: 17.8821 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.922 | Positive charged surface: 442.605 | Negative charged surface: 242.317 | Volume: 362.875 | |||
| Hydrophobic surface: 470.871 | Hydrophilic surface: 214.051 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.