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| SMILES: | O(Cc1ccccc1)C(=O)NC(C1(CC1C(C(=O)NC(CO)C)C)C)c1ccccc1 |
| InChI: | InChI=1/C25H32N2O4/c1-17(15-28)26-23(29)18(2)21-14-25(21,3)22(20-12-8-5-9-13-20)27-24(30)31-16-19-10-6-4-7-11-19/h4-13,17-18,21-22,28H,14-16H2,1-3H3,(H,26,29)(H,27,30)/t17-,18-,21-,22-,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=86.0376 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.541 g/mol | logS: -4.4617 | SlogP: 4.1753 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.240371 | Sterimol/B1: 2.15903 | Sterimol/B2: 4.18827 | Sterimol/B3: 6.08336 | |||
| Sterimol/B4: 12.107 | Sterimol/L: 15.293 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.337 | Positive charged surface: 493.026 | Negative charged surface: 259.311 | Volume: 432.5 | |||
| Hydrophobic surface: 607.198 | Hydrophilic surface: 145.139 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.