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| SMILES: | O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(cc1)C(=O)NC(Cc1c2 c([nH]c1)cccc2)C(=O)[O-] |
| InChI: | InChI=1/C30H26N4O6/c35-27(33-25(29(37)38)13-19-15-31-23-7-3-1-5-21(19)23)17-9-11-18(12-10-17)28(36)34-26(30(39)40)14-20-16-32-24-8-4-2-6-22(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-/m0/s1 |
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Potential Energy Epot(MMFF94)=108.759 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: 0.105338 | Sterimol/B1: 2.19032 | Sterimol/B2: 3.8727 | Sterimol/B3: 6.87427 | |||
| Sterimol/B4: 8.76208 | Sterimol/L: 17.249 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.443 | Positive charged surface: 424.842 | Negative charged surface: 362.201 | Volume: 493.125 | |||
| Hydrophobic surface: 486.149 | Hydrophilic surface: 307.294 | |||||
| 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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