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| SMILES: | Oc1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(C(O)C)C(OC)=O |
| InChI: | InChI=1/C19H28N2O7/c1-11(22)15(17(25)27-5)21-16(24)14(20-18(26)28-19(2,3)4)10-12-6-8-13(23)9-7-12/h6-9,11,14-15,22-23H,10H2,1-5H3,(H,20,26)(H,21,24)/t11-,14-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=106.848 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.44 g/mol | logS: -2.99439 | SlogP: 0.86657 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0805788 | Sterimol/B1: 2.54455 | Sterimol/B2: 4.72285 | Sterimol/B3: 5.13833 | |||
| Sterimol/B4: 8.63045 | Sterimol/L: 16.0607 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.354 | Positive charged surface: 455.9 | Negative charged surface: 212.454 | Volume: 371.5 | |||
| Hydrophobic surface: 435.104 | Hydrophilic surface: 233.25 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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.