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| SMILES: | O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1cc(ccc1)C(=O)NC(Cc1c2 c([nH]c1)cccc2)C(=O)[O-] |
| InChI: | InChI=1/C30H26N4O6/c35-27(33-25(29(37)38)13-19-15-31-23-10-3-1-8-21(19)23)17-6-5-7-18(12-17)28(36)34-26(30(39)40)14-20-16-32-24-11-4-2-9-22(20)24/h1-12,15-16,25-26,31-32H,13-14H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40)/p-2/t25-,26+ |
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Potential Energy Epot(MMFF94)=104.745 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 536.544 g/mol | logS: -6.42826 | SlogP: 0.83114 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.088207 | Sterimol/B1: 4.34396 | Sterimol/B2: 5.46435 | Sterimol/B3: 6.25782 | |||
| Sterimol/B4: 6.26818 | Sterimol/L: 19.9511 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 815.239 | Positive charged surface: 429.423 | Negative charged surface: 378.806 | Volume: 493.625 | |||
| Hydrophobic surface: 524.771 | Hydrophilic surface: 290.468 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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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