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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C23H28N2O6/c1-23(2,3)31-22(30)25-18(13-15-7-5-4-6-8-15)20(27)24-19(21(28)29)14-16-9-11-17(26)12-10-16/h4-12,18-19,26H,13-14H2,1-3H3,(H,24,27)(H,25,30)(H,28,29)/p-1/t18-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=63.6005 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.477 g/mol | logS: -4.54721 | SlogP: 1.30534 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.099975 | Sterimol/B1: 3.59677 | Sterimol/B2: 3.69988 | Sterimol/B3: 4.60801 | |||
| Sterimol/B4: 8.21289 | Sterimol/L: 14.1654 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.148 | Positive charged surface: 417.321 | Negative charged surface: 282.827 | Volume: 413.75 | |||
| Hydrophobic surface: 482.133 | Hydrophilic surface: 218.015 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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