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| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)N1CCCC1C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C18H23N3O6/c1-12(17(24)25)20-16(23)14-8-5-9-21(14)15(22)10-19-18(26)27-11-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,19,26)(H,20,23)(H,24,25)/p-1/t12-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.2191 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.389 g/mol | logS: -2.98286 | SlogP: -0.5752 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0461969 | Sterimol/B1: 2.86003 | Sterimol/B2: 3.11743 | Sterimol/B3: 4.37573 | |||
| Sterimol/B4: 8.93321 | Sterimol/L: 17.4254 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.02 | Positive charged surface: 411.42 | Negative charged surface: 258.6 | Volume: 346.875 | |||
| Hydrophobic surface: 446.914 | Hydrophilic surface: 223.106 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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