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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C)C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C23H27N3O7/c1-14(25-23(32)33-13-17-6-4-3-5-7-17)20(28)26-19(21(29)24-15(2)22(30)31)12-16-8-10-18(27)11-9-16/h3-11,14-15,19,27H,12-13H2,1-2H3,(H,24,29)(H,25,32)(H,26,28)(H,30,31)/p-1/t14-,15+,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=61.5308 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 456.475 g/mol | logS: -4.3311 | SlogP: 0.25537 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0931558 | Sterimol/B1: 2.29054 | Sterimol/B2: 6.3004 | Sterimol/B3: 6.65357 | |||
| Sterimol/B4: 7.00661 | Sterimol/L: 20.6187 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 766.345 | Positive charged surface: 447.19 | Negative charged surface: 319.155 | Volume: 427.5 | |||
| Hydrophobic surface: 484.126 | Hydrophilic surface: 282.219 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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: 0 | ||||
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