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| SMILES: | O(C(C)(C)C)c1ccc(cc1)CC(NC(=O)CNC(=O)CNC(OCc1ccccc1)=O)C(OC( C)(C)C)=O |
| InChI: | InChI=1/C29H39N3O7/c1-28(2,3)38-22-14-12-20(13-15-22)16-23(26(35)39-29(4,5)6)32-25(34)18-30-24(33)17-31-27(36)37-19-21-10-8-7-9-11-21/h7-15,23H,16-19H2,1-6H3,(H,30,33)(H,31,36)(H,32,34)/t23-/m1/s1 |
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Potential Energy Epot(MMFF94)=188.618 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 541.645 g/mol | logS: -6.20415 | SlogP: 3.54187 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0369566 | Sterimol/B1: 3.4321 | Sterimol/B2: 4.00932 | Sterimol/B3: 4.05632 | |||
| Sterimol/B4: 13.3755 | Sterimol/L: 23.0035 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 958.907 | Positive charged surface: 621.667 | Negative charged surface: 337.24 | Volume: 529 | |||
| Hydrophobic surface: 674.512 | Hydrophilic surface: 284.395 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.