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| SMILES: | Clc1ccc(cc1)CC(NC(=O)C(NC(=O)C(N)Cc1ccc(O)cc1)C)C(=O)N1CCCC1 C(=O)N |
| InChI: | InChI=1/C26H32ClN5O5/c1-15(30-25(36)20(28)13-16-6-10-19(33)11-7-16)24(35)31-21(14-17-4-8-18(27)9-5-17)26(37)32-12-2-3-22(32)23(29)34/h4-11,15,20-22,33H,2-3,12-14,28H2,1H3,(H2,29,34)(H,30,36)(H,31,35)/t15-,20+,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=145.74 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 530.025 g/mol | logS: -4.88285 | SlogP: 0.62384 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116507 | Sterimol/B1: 3.0737 | Sterimol/B2: 6.33354 | Sterimol/B3: 6.57946 | |||
| Sterimol/B4: 8.50095 | Sterimol/L: 19.4676 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 835.409 | Positive charged surface: 490.42 | Negative charged surface: 344.989 | Volume: 490.25 | |||
| Hydrophobic surface: 553.97 | Hydrophilic surface: 281.439 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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
