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| SMILES: | O1C2C(OC(OC2)c2ccccc2)C([NH3+])C(NC(=O)c2ccccc2)C1OC |
| InChI: | InChI=1/C21H24N2O5/c1-25-21-17(23-19(24)13-8-4-2-5-9-13)16(22)18-15(27-21)12-26-20(28-18)14-10-6-3-7-11-14/h2-11,15-18,20-21H,12,22H2,1H3,(H,23,24)/p+1/t15-,16-,17+,18-,20-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.9404 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.44 g/mol | logS: -3.59558 | SlogP: 0.9765 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.135265 | Sterimol/B1: 2.21987 | Sterimol/B2: 3.85129 | Sterimol/B3: 5.10797 | |||
| Sterimol/B4: 10.1605 | Sterimol/L: 17.0372 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.706 | Positive charged surface: 455.095 | Negative charged surface: 198.611 | Volume: 366 | |||
| Hydrophobic surface: 567.184 | Hydrophilic surface: 86.522 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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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