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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCCCNC(OCc1ccccc1)=O)C(=O)N1CCCC1C(OC)=O |
| InChI: | InChI=1/C28H35N3O7/c1-36-26(33)24-16-10-18-31(24)25(32)23(30-28(35)38-20-22-13-6-3-7-14-22)15-8-9-17-29-27(34)37-19-21-11-4-2-5-12-21/h2-7,11-14,23-24H,8-10,15-20H2,1H3,(H,29,34)(H,30,35)/t23-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=73.2406 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 525.602 g/mol | logS: -5.25756 | SlogP: 4.0749 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0292478 | Sterimol/B1: 3.46303 | Sterimol/B2: 3.79349 | Sterimol/B3: 3.98653 | |||
| Sterimol/B4: 13.3296 | Sterimol/L: 23.8701 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 940.296 | Positive charged surface: 644.102 | Negative charged surface: 296.194 | Volume: 506.75 | |||
| Hydrophobic surface: 773.583 | Hydrophilic surface: 166.713 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.