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| SMILES: | Oc1ccc(cc1)CC([NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O) [O-] |
| InChI: | InChI=1/C19H27N3O7/c1-10(2)7-15(19(28)29)22-18(27)14(9-16(24)25)21-17(26)13(20)8-11-3-5-12(23)6-4-11/h3-6,10,13-15,23H,7-9,20H2,1-2H3,(H,21,26)(H,22,27)(H,24,25)(H,28,29)/p-1/t13-,14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=9.1324 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.431 g/mol | logS: -3.02399 | SlogP: -3.54923 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130589 | Sterimol/B1: 2.42384 | Sterimol/B2: 3.46992 | Sterimol/B3: 5.73557 | |||
| Sterimol/B4: 7.92117 | Sterimol/L: 16.6898 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.065 | Positive charged surface: 370.279 | Negative charged surface: 262.786 | Volume: 375.125 | |||
| Hydrophobic surface: 340.29 | Hydrophilic surface: 292.775 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 1 | |||
| 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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