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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCCC)C(=O)NC(CCCC)C(=O)[O-] |
| InChI: | InChI=1/C20H30N2O5/c1-3-5-12-16(18(23)21-17(19(24)25)13-6-4-2)22-20(26)27-14-15-10-8-7-9-11-15/h7-11,16-17H,3-6,12-14H2,1-2H3,(H,21,23)(H,22,26)(H,24,25)/p-1/t16-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=29.1961 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.461 g/mol | logS: -5.15553 | SlogP: 2.1629 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.167958 | Sterimol/B1: 2.20473 | Sterimol/B2: 4.48478 | Sterimol/B3: 6.35316 | |||
| Sterimol/B4: 9.98625 | Sterimol/L: 16.8778 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.362 | Positive charged surface: 465.986 | Negative charged surface: 261.376 | Volume: 381.125 | |||
| Hydrophobic surface: 514.573 | Hydrophilic surface: 212.789 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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