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| SMILES: | O=C(N(C(\C=C(\C(=O)[O-])/C)C(C)C)C)C(NC(=O)C(NC)C(C)(C)c1c2c ([nH]c1)cccc2)C(C)(C)C |
| InChI: | InChI=1/C29H44N4O4/c1-17(2)22(15-18(3)27(36)37)33(10)26(35)24(28(4,5)6)32-25(34)23(30-9)29(7,8)20-16-31-21-14-12-11-13-19(20)21/h11-17,22-24,30-31H,1-10H3,(H,32,34)(H,36,37)/p-1/b18-15+/t22-,23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=114.305 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 511.687 g/mol | logS: -4.56177 | SlogP: 2.7436 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0959364 | Sterimol/B1: 4.10555 | Sterimol/B2: 4.82704 | Sterimol/B3: 5.06318 | |||
| Sterimol/B4: 8.79577 | Sterimol/L: 20.7349 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 815.617 | Positive charged surface: 531.744 | Negative charged surface: 281.358 | Volume: 535.5 | |||
| Hydrophobic surface: 553.752 | Hydrophilic surface: 261.865 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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